GP 2-Vitamin B12.noesy
Dataset description:
This dataset contains NMR spectra obtained for the sample -GP 2-Vitamin B12 date: 2022-06-13T09:21:41.000Z isFt: true name: GP 2-Vitamin B12/1 phc0: 243.78 phc1: 0 type: NMR Spectrum...
Source: GP 2-Vitamin B12.noesy
Chemical Info
| InChI | InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 |
|---|---|
| SMILES | C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]1[C@@H](O)[C@@H](N6C=NC7=C6C=C(C)C(C)=C7)O[C@@H]1CO)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O.[C-]#N.[Co+3] |
| InChI Key | FDJOLVPMNUYSCM-WZHZPDAFSA-L |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | February 3, 2025 |
| Metadata last updated | February 3, 2025 |
| Created | February 3, 2025 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International |
| Id | 16294c61-1ed5-46b1-886f-16ef91c40282 |
| Package id | nmrxiv-d2394 |
| Resource type | HTML |
| State | active |