Record Information |
---|
Version | 1.0 |
---|
Created at | 2021-06-21 00:36:02 UTC |
---|
Updated at | 2021-06-30 00:18:36 UTC |
---|
NP-MRD ID | NP0043105 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | grisechelin C |
---|
Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
---|
Description | grisechelin C is found in S. griseus CB00830. It was first documented in 2014 (Xie, P., et al.). |
---|
Structure | [H]OC1=C([H])C2=C(N=C1C1=NC(=C([H])S1)C([H])([H])O[H])C([H])=C(Cl)C([H])=C2[H] InChI=1S/C13H9ClN2O2S/c14-8-2-1-7-3-11(18)12(16-10(7)4-8)13-15-9(5-17)6-19-13/h1-4,6,17-18H,5H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C13H9ClN2O2S |
---|
Average Mass | 292.7400 Da |
---|
Monoisotopic Mass | 292.00733 Da |
---|
IUPAC Name | 7-chloro-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]quinolin-3-ol |
---|
Traditional Name | 7-chloro-2-[4-(hydroxymethyl)-1,3-thiazol-2-yl]quinolin-3-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H]OC1=C([H])C2=C(N=C1C1=NC(=C([H])S1)C([H])([H])O[H])C([H])=C(Cl)C([H])=C2[H] |
---|
InChI Identifier | InChI=1S/C13H9ClN2O2S/c14-8-2-1-7-3-11(18)12(16-10(7)4-8)13-15-9(5-17)6-19-13/h1-4,6,17-18H,5H2 |
---|
InChI Key | CCVFCEAKMPWRGI-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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 | |
---|
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 | |
---|