Trichothec-9-烯-3,4,8,15-四醇,12,13-环氧-,4,8-二乙酸酯,(3a,4b,8a)-(9CI) | 65180-29-2
Trichothec-9-烯-3,4,8,15-四醇,12,13-环氧-,4,8-二乙酸酯,(3a,4b,8a)-(9CI)
Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,8-diacetate, (3a,4b,8a)- (9CI)
65180-29-2
C18H25NO3
303.396
名称和标识符
InChIKey |
UROCTWOJYLMRHO-WVJYZQHISA-N |
Inchi |
InChI=1S/C19H26O8/c1-9-5-13-18(7-20,6-12(9)25-10(2)21)17(4)15(26-11(3)22)14(23)16(27-13)19(17)8-24-19/h5,12-16,20,23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1 |
SMILES |
CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO |
别名信息
- 英文别名 -
- Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,8-diacetate, (3a,4b,8a)- (9CI)
- (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-(4-methylphenyl)propanoate
- toxin NT-1
- (3alpha,4beta,8alpha)-3,15-dihydroxy-12,13-epoxytrichothec-9-ene-4,8-diyl diacetate
- 4beta,8alpha-Diacetoxy-12,13-epoxytrichothec-9-ene-3alpha,15-diol
- trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,8-diacetate, (3alpha,4beta,8alpha)-
- NT-1 TOXIN
- Toxin NT 1
- 3,15-Dihydroxy-12,13-epoxytrichothec-9-ene-4,8-diyl diacetate
- DTXSID30983756
- Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,8-diacetate, (3alpha,4beta,8alpha)-
- CHEMBL152525
- Isoneosolaniol
- 65180-29-2
- Toxin NT-1
- TRICHOTHEC-9-ENE-3,4,8,15-TETROL, 12,13-EPOXY-, 4,8-DIACETATE, (3.ALPHA.,4.BETA.,8.ALPHA.)-
- UNII-GXO6938TH1
- GXO6938TH1
- [(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate
- [11-acetyloxy-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate
- NT 1
- Toxin T1
- Toxin T 1
- NT 1 Toxin
- 4,8-Diacetyl-T2-tetrol
- CHEBI:175886
物化性质
实验特性
折射率 |
1.577 |
沸点 |
506.2°C at 760 mmHg |
闪点 |
176.2°C |
密度 |
1.38 |
计算特性
精确分子量 |
382.163 |
氢键供体数量 |
2 |
氢键受体数量 |
8 |
可旋转化学键数量 |
5 |
同位素质量 |
382.163 |
重原子数量 |
27 |
复杂度 |
719 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
8 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-0.9 |
拓扑分子极性表面积 |
115Ų |
Trichothec-9-烯-3,4,8,15-四醇,12,13-环氧-,4,8-二乙酸酯,(3a,4b,8a)-(9CI)推荐生产厂家