3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 1 0 0 0 0 0999 V2000
4.1434 -1.2226 -1.8155 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -3.2704 -0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 0.5756 -1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 0.1639 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 1.5058 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -0.9355 -0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7427 2.2481 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -2.2863 0.3257 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6853 2.5649 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4694 3.3122 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 -2.2405 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5595 3.6421 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 -1.7716 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 3.2343 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5524 -1.3855 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -0.9397 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2047 -0.0711 -0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8754 -0.5478 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -1.2259 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2915 -1.3500 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0200 0.3384 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -0.2039 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 1.3737 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 2.1582 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1280 -0.5977 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 1.6603 -1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0851 3.1861 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -2.6427 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 3.1588 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 1.6355 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0220 2.7167 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8043 4.2521 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2335 -1.6028 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 -3.2470 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 -4.1219 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2426 4.2573 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5302 3.5092 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 2.6264 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5444 0.6821 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9320 -2.0296 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0183 0.8571 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9230 -2.2245 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 -0.5850 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 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
7 9 1 0 0 0 0
7 26 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
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 36 1 0 0 0 0
13 15 3 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
16 18 3 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,9R,10R)-10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol
4.2 InChl
InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1
4.3 InChlKey
MORPELUWUARUFU-GVDBMIGSSA-N
4.4 Canonical SMILES
C=CCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)Cl
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
