| SpectraBase Compound ID | 9VPlCDZneVL |
|---|---|
| InChI | InChI=1S/C49H52N5O15PS/c1-30-26-52(47(58)50(3)45(30)56)43-24-39(55)41(66-43)29-65-70(71,68-38-22-16-35(17-23-38)54(60)61)69-40-25-44(53-27-31(2)46(57)51(4)48(53)59)67-42(40)28-64-49(32-10-8-7-9-11-32,33-12-18-36(62-5)19-13-33)34-14-20-37(63-6)21-15-34/h7-23,26-27,39-44,55H,24-25,28-29H2,1-6H3/t39-,40+,41+,42-,43+,44-,70?/m0/s1 |
| InChIKey | UHEZHYMGHBEZKA-TYTROFCMSA-N |
| Mol Weight | 1014.0 g/mol |
| Molecular Formula | C49H52N5O15PS |
| Exact Mass | 1013.291824 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DV58BvtPuog |
|---|---|
| Name | Fast-isomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1013.291824151 u |
| Formula | C49H52N5O15PS |
| InChI | InChI=1S/C49H52N5O15PS/c1-30-26-52(47(58)50(3)45(30)56)43-24-39(55)41(66-43)29-65-70(71,68-38-22-16-35(17-23-38)54(60)61)69-40-25-44(53-27-31(2)46(57)51(4)48(53)59)67-42(40)28-64-49(32-10-8-7-9-11-32,33-12-18-36(62-5)19-13-33)34-14-20-37(63-6)21-15-34/h7-23,26-27,39-44,55H,24-25,28-29H2,1-6H3/t39-,40+,41+,42-,43+,44-,70?/m0/s1 |
| InChIKey | UHEZHYMGHBEZKA-TYTROFCMSA-N |
| Molecular Weight | 1014.009 g/mol |
| SMILES | C1(N(=O)=O)=CC=C(OP(=S)(OC[C@@]2([C@@](O)(C[C@@](O2)(N2C(=O)N(C)C(=O)C(C)=C2)[H])[H])[H])O[C@@]2(C[C@@](N3C(=O)N(C)C(=O)C(C)=C3)(O[C@]2(COC(C2=CC=CC=C2)(C2=CC=C(C=C2)OC)C2=CC=C(C=C2)OC)[H])[H])[H])C=C1 |