3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
6.4927 -0.4539 -0.1391 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5506 -1.9423 1.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5164 3.2150 -0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 -1.0003 0.1330 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 -1.0719 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8009 0.0295 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -2.3130 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8404 1.3339 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 -3.4021 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -1.4202 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5063 2.0851 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -2.8928 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 2.4138 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 1.3775 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7140 2.1143 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 2.1877 0.2845 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8597 1.3052 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 0.5635 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 1.1712 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1408 0.3531 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 0.8329 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 -1.5275 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -2.9590 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8645 -0.6514 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 0.2597 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8247 -0.3648 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -2.7368 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 1.1553 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5811 1.9932 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9320 -4.2293 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 -3.8214 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 -2.1780 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1954 -0.5526 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -1.7995 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8130 1.5185 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 3.0318 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 -2.1778 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7839 -3.7316 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1612 -2.4217 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 -2.7401 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5990 2.9644 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 1.0891 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 0.4473 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 2.4252 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 2.6848 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -0.3398 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 1.1914 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 0.2767 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 1.7563 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 3.7121 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 1.8429 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8043 -3.0907 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0587 -3.4098 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4357 -3.5122 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 50 1 0 0 0 0
4 20 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
4.2 InChl
InChI=1S/C19H31NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,18-19,21-22H,5-6,8,10-11H2,1-4H3/b9-7-,15-12+/t14-,18+,19-/m0/s1
4.3 InChlKey
YOYVHKGMPQHDRT-FDSBDQJMSA-N
4.4 Canonical SMILES
CC[C@H]([C@@H](C)CCC/C=C\C[C@@H](/C(=C/C1=CSC(=N1)C)/C)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
