-
1-fluoro-3,5-dimethylbenzene Molecule
InChIKey RCWIWNUVHNAUQC-UHFFFAOYSA-N Molecular Formula C8H9F
Related Dataset(s)
- heteronuclear single quantum coherence (HSQC)
- heteronuclear multiple bond coherence (HMBC)
- distortionless enhancement with polarization transfer (DEPT)
- correlation spectroscopy (COSY)
- 19F nuclear magnetic resonance spectroscopy (19F NMR)
- distortionless enhancement with polarization transfer (DEPT)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
-
1-hepta-1,6-diynyl-2-phenoxybenzene Molecule
InChIKey KCKMKKGDKVEJAO-UHFFFAOYSA-N Molecular Formula C19H16O
Related Dataset(s)
- distortionless enhancement with polarization transfer (DEPT)
- mass spectrometry (MS)
- correlation spectroscopy (COSY)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- infrared absorption spectroscopy (IR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- heteronuclear single quantum coherence (HSQC)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear multiple bond coherence (HMBC)
-
1-hydroxyanthracene-9,10-dione Molecule
InChIKey BTLXPCBPYBNQNR-UHFFFAOYSA-N Molecular Formula C14H8O3
Related Dataset(s)
- heteronuclear single quantum coherence (HSQC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
- 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- correlation spectroscopy (COSY)
- 1-Hydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
- 1-Hydroxyanthraquinone; APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
- heteronuclear multiple bond coherence (HMBC)
- 1-Hydroxyanthraquinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
- distortionless enhancement with polarization transfer (DEPT)
- 1-Hydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-
-
1-iodo-2-phenoxybenzene Molecule
InChIKey AOZLGVLVAJRLPS-UHFFFAOYSA-N Molecular Formula C12H9IO
Related Dataset(s)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- correlation spectroscopy (COSY)
- heteronuclear single quantum coherence (HSQC)
- mass spectrometry (MS)
- heteronuclear multiple bond coherence (HMBC)
- distortionless enhancement with polarization transfer (DEPT)
- infrared absorption spectroscopy (IR)
-
1-iodo-3,5-dimethylbenzene Molecule
InChIKey ZLMKEENUYIUKKC-UHFFFAOYSA-N Molecular Formula C8H9I
Related Dataset(s)
- distortionless enhancement with polarization transfer (DEPT)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- heteronuclear multiple bond coherence (HMBC)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear single quantum coherence (HSQC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- correlation spectroscopy (COSY)
-
1-methoxy-4-[(E)-prop-1-enyl]benzene Molecule
InChIKey RUVINXPYWBROJD-ONEGZZNKSA-N Molecular Formula C10H12O
Related Dataset(s)
-
1-methoxy-4-prop-2-enylbenzene Molecule
InChIKey ZFMSMUAANRJZFM-UHFFFAOYSA-N Molecular Formula C10H12O
Related Dataset(s)
- 140-67-0[cosy.ser.dx]
- 140-67-0[13c.fid.dx]
- Estragole; ESI-QTOF; MS2; CE: 20; [M+H]+
- Classics_Estragole[5]
- 140-67-0.dept135
- 140-67-0[cosy.dx]
- 140-67-0[dept135.dx]
- 4-ALLYLANISOLE; EI-B; MS
- P-ALLYL ANISOLE; EI-B; MS
- 140-67-0[13c.dx]
- 140-67-0[hmbc.dx]
- 140-67-0.hsqc
- Classics_Estragole[3]
- Estragole; ESI-QTOF; MS2; CE: 10; [M+H]+
- 4-ALLYLANISOLE; EI-B; MS
- Classics_Estragole[6]
- 140-67-0[hsqc.ser.dx]
- Classics_Estragole[2]
- 140-67-0[1h.dx]
- 140-67-0[1h.fid.dx]
- Classics_Estragole[4]
- 140-67-0[hmbc.ser.dx]
- Classics_Estragole[1]
-
1-methyl-4-prop-1-en-2-ylcyclohexene Molecule
InChIKey XMGQYMWWDOXHJM-UHFFFAOYSA-N Molecular Formula C10H16
Related Dataset(s)
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_COSY_400MHz_JDX.jdx]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_13CNMR_400MHz_JDX.jdx]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_HMBC_400MHz_Jeol.jdf]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_13CNMR_400MHz_Jeol.jdf]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_qHNMR_400MHz_Jeol.jdf]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_HSQC_400MHz_JDX.jdx]
- 1-METHYL-4-ISOPROPENYLCYCLOHEXENE; EI-B; MS
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- D-Limonene 400 MHz in DMSOd6 NMR data[Limonene_7020ug200uL_CDCl3_qHNMR_400MHz_JDX.jdx]
-
1-methyl-4-propan-2-ylbenzene Molecule
InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N Molecular Formula C10H14
Related Dataset(s)
- 4-METHYL-1-ISOPROPYLBENZENE; CI-B; MS
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_COSY_400MHz_Jeol.jdf]
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_13CNMR_400MHz_Jeol.jdf]
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_qHNMR_400MHz_JDX.jdx]
- p-Cymene 400 MHz in CDCl3 NMR data.cosy
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_HSQC_400MHz_Jeol.jdf]
- PARA-CYMENE; EI-B; MS
- 1-ISOPROPYL-4-METHYLBENZENE; EI-B; MS
- p-Cymene 400 MHz in CDCl3 NMR data.2d
- P-CYMENE; EI-B; MS
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_HMBC_400MHz_JDX.jdx]
- p-Cymene 400 MHz in CDCl3 NMR data.hsqc
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_qHNMR_400MHz_Jeol.jdf]
- p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_13CNMR_400MHz_JDX.jdx]
-
10-naphthalen-1-ylphenoxazine Molecule
InChIKey WXBQPLNOHBEVJJ-UHFFFAOYSA-N Molecular Formula C22H15NO
Related Dataset(s)
- infrared absorption spectroscopy (IR)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear multiple bond coherence (HMBC)
- correlation spectroscopy (COSY)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- heteronuclear single quantum coherence (HSQC)
- mass spectrometry (MS)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
-
10H-phenoxazine Molecule
InChIKey TZMSYXZUNZXBOL-UHFFFAOYSA-N Molecular Formula C12H9NO
Related Dataset(s)
- distortionless enhancement with polarization transfer (DEPT)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear multiple bond coherence (HMBC)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- heteronuclear single quantum coherence (HSQC)
- correlation spectroscopy (COSY)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
-
11-[4-[3,6-bis(9,9-dimethylacridin-10-yl)phenanthro[9,10-b]quinoxalin-11-yl]-... Molecule
InChIKey MIKRQTHONBNINE-UHFFFAOYSA-N Molecular Formula C108H82N8
Related Dataset(s)
- infrared absorption spectroscopy (IR)
- electrospray ionisation quadrupole detection (ESI Q Trap)
- distortionless enhancement with polarization transfer (DEPT)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear single quantum coherence (HSQC)
- correlation spectroscopy (COSY)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- heteronuclear multiple bond coherence (HMBC)
- ultraviolet-visible spectrophotometry (UV-VIS)
-
11-bromo-3,6-bis(9,9-dimethylacridin-10-yl)phenanthro[9,10-b]quinoxaline Molecule
InChIKey YAWJSPVIHVBBHI-UHFFFAOYSA-N Molecular Formula C50H37BrN4
Related Dataset(s)
- correlation spectroscopy (COSY)
- infrared absorption spectroscopy (IR)
- distortionless enhancement with polarization transfer (DEPT)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear single quantum coherence (HSQC)
- ultraviolet-visible spectrophotometry (UV-VIS)
- heteronuclear multiple bond coherence (HMBC)
- electrospray ionisation quadrupole detection (ESI Q Trap)
-
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henico... Molecule
InChIKey YBHILYKTIRIUTE-UHFFFAOYSA-N Molecular Formula C20H18NO4+
Related Dataset(s)
- Berberine; LC-ESI-ITFT; MS; [M]+; isotope pattern
- Berberine annotated NMR 400 MHz DMSOd6 data[1H.jdf]
- Berberine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
- Berberine; LC-ESI-IT; MS2; m/z: 336; [M+H]+
- Berberine annotated NMR 400 MHz DMSOd6 data[COSY.jdf]
- Berberine annotated NMR 400 MHz DMSOd6 data[COSY.jdx]
- Berberine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
- Berberine; LC-ESI-QTOF; MS2; CE:30 eV; [M]+
- Berberine; LC-ESI-QQ; MS2; CE:35 eV; M+
- Berberine annotated NMR 400 MHz DMSOd6 data[HMBC.jdf]
- Berberine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
- Berberine; LC-ESI-QQ; MS2; CE:30 eV; M+
- Berberine; LC-ESI-IT; MS3; m/z: 336/321; [M+H]+
- Berberine; LC-ESI-ITFT; MS2; CE 45 eV; [M]+
- Berberine; LC-ESI-QTOF; MS2; CE:10 eV; [M]+
- Berberine annotated NMR 400 MHz DMSOd6 data[13C.jdx]
- Berberine; LC-ESI-QQQ; MS; [M+H]+
- Berberine; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
- Berberine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
- Berberine; LC-ESI-ITTOF; MS; [M]+
- Berberine; LC-ESI-ITTOF; MS; [M]+
- Berberine; LC-ESI-QTOF; MS2; CE:15 eV; [M]+
- Berberine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+
- Berberine annotated NMR 400 MHz DMSOd6 data[1H.jdx]
- Berberine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
- Berberine annotated NMR 400 MHz DMSOd6 data[HSQC.jdx]
- Berberine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
- Berberine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
- Berberine; LC-ESI-ITFT; MS2; CE 35 eV; [M]+
- Berberine; LC-ESI-IT; MS3; m/z: 336/292; [M+H]+
- Berberine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
- Berberine annotated NMR 400 MHz DMSOd6 data[HMBC.jdx]
- Berberine annotated NMR 400 MHz DMSOd6 data[HSQC.jdf]
- Berberine annotated NMR 400 MHz DMSOd6 data[13C.jdf]
- Berberine annotated NMR 400 MHz DMSOd6 data[simulated_1H.jdx]
- Berberine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
-
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8)... Molecule
InChIKey LZMRDTLRSDRUSU-UHFFFAOYSA-N Molecular Formula C17H14O6
Related Dataset(s)
-
19-bromo-5,10-bis(9,9-dimethylacridin-10-yl)-15,17,22-triazapentacyclo[12.8.0... Molecule
InChIKey BVKRGULQAWQNAW-UHFFFAOYSA-N Molecular Formula C49H36BrN5
Related Dataset(s)
- correlation spectroscopy (COSY)
- heteronuclear single quantum coherence (HSQC)
- infrared absorption spectroscopy (IR)
- distortionless enhancement with polarization transfer (DEPT)
- electrospray ionisation quadrupole detection (ESI Q Trap)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear multiple bond coherence (HMBC)
- ultraviolet-visible spectrophotometry (UV-VIS)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
-
1H-imidazole Molecule
InChIKey RAXXELZNTBOGNW-UHFFFAOYSA-N Molecular Formula C3H4N2
Related Dataset(s)
- Imidazole; ESI-QTOF; MS2; CE: 20; [M+H]+
- heteronuclear single quantum coherence (HSQC)
- Imidazole; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
- Imidazole; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
- Imidazole; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
- Imidazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
- Imidazole; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
- heteronuclear multiple bond coherence (HMBC)
- Imidazole; ESI-QTOF; MS2; CE: 10; [M+H]+
- Imidazole; ESI-QTOF; MS2; CE: 40; [M+H]+
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- distortionless enhancement with polarization transfer (DEPT)
- distortionless enhancement with polarization transfer (DEPT)
- correlation spectroscopy (COSY)
- IMIDAZOLE; EI-B; MS
- Imidazole; ESI-QTOF; MS2; CE: 20; [M-H]-
- Imidazole; ESI-QTOF; MS2; CE: 10; [M-H]-
- Imidazole; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(2-phenyl-1-propylindol-3-yl)... Molecule
InChIKey HZWGYARODZYKRN-UHFFFAOYSA-N Molecular Formula C25H16F15NO
Related Dataset(s)
- distortionless enhancement with polarization transfer (DEPT)
- heteronuclear single quantum coherence (HSQC)
- heteronuclear multiple bond coherence (HMBC)
- ultraviolet-visible spectrophotometry (UV-VIS)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- infrared absorption spectroscopy (IR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H--1H correlation spectroscopy (1H-1H COSY)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
- 19F nuclear magnetic resonance spectroscopy (19F NMR)
- distortionless enhancement with polarization transfer (DEPT)
- mass spectrometry (MS)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[1-[(2-methylphenyl)methyl]-2... Molecule
InChIKey KTPIZOYTZMBWTA-UHFFFAOYSA-N Molecular Formula C30H18F15NO
Related Dataset(s)
- heteronuclear single quantum coherence (HSQC)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- correlation spectroscopy (COSY)
- heteronuclear multiple bond coherence (HMBC)
- distortionless enhancement with polarization transfer (DEPT)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- mass spectrometry (MS)
- infrared absorption spectroscopy (IR)
- distortionless enhancement with polarization transfer (DEPT)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- 19F nuclear magnetic resonance spectroscopy (19F NMR)
- 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
-
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[1-[(4-fluorophenyl)methyl]-2... Molecule
InChIKey SRVNGHRZKVBEMJ-UHFFFAOYSA-N Molecular Formula C30H17F16NO2
Related Dataset(s)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- mass spectrometry (MS)
- infrared absorption spectroscopy (IR)
- heteronuclear multiple bond coherence (HMBC)
- heteronuclear single quantum coherence (HSQC)
- 19F nuclear magnetic resonance spectroscopy (19F NMR)
- distortionless enhancement with polarization transfer (DEPT)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 1H nuclear magnetic resonance spectroscopy (1H NMR)
- 13C nuclear magnetic resonance spectroscopy (13C NMR)
- ultraviolet-visible spectrophotometry (UV-VIS)
- 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
- 1H--1H correlation spectroscopy (1H-1H COSY)
- distortionless enhancement with polarization transfer (DEPT)
