Record Information |
---|
Version | 1.0 |
---|
Created at | 2024-02-13 00:33:25 UTC |
---|
Updated at | 2024-04-19 10:09:23 UTC |
---|
NP-MRD ID | NP0332489 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | petilidine-β-N-oxide |
---|
Description | Not Available |
---|
Structure | [H][C@@]12CC[C@]3([H])[C@@H](C)[C@]4([H])CC[C@@H](C)C[N+]4([O-])C[C@@]3([H])[C@]1([H])C[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C InChI=1S/C27H45NO3/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25,31)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26+,27-,28?/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H45NO3 |
---|
Average Mass | 431.6610 Da |
---|
Monoisotopic Mass | 431.33994 Da |
---|
IUPAC Name | (1R,2S,6R,9S,10R,11S,14S,15S,17S,18S,20S,23R,24S)-17,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-4-ium-4-olate |
---|
Traditional Name | (1R,2S,6R,9S,10R,11S,14S,15S,17S,18S,20S,23R,24S)-17,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-4-ium-4-olate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12CC[C@]3([H])[C@@H](C)[C@]4([H])CC[C@@H](C)C[N+]4([O-])C[C@@]3([H])[C@]1([H])C[C@@]1([H])[C@@]2([H])C[C@H](O)[C@@]2([H])C[C@@H](O)CC[C@]12C |
---|
InChI Identifier | InChI=1S/C27H45NO3/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25,31)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26+,27-,28?/m1/s1 |
---|
InChI Key | HBQBSALMJFNZMJ-SCFHKYSVSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
NOESY NMR | [1H, 1H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | lijiayuan@simm.ac.cn | Not Available | Not Available | 2024-02-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | lijiayuan@simm.ac.cn | Not Available | Not Available | 2024-02-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental) | lijiayuan@simm.ac.cn | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | lijiayuan@simm.ac.cn | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental) | lijiayuan@simm.ac.cn | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125.771622357 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500.19550209 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Classification | Not classified |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|