3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
5.8121 -0.5445 0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 -2.2377 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -2.1039 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1428 -1.5193 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 -2.7813 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2432 -1.6817 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2425 -2.2605 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 2.2217 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 2.4331 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 -1.0270 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 3.0904 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 1.5561 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5221 -0.7868 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1183 0.0862 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 2.9054 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6131 -1.1845 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 3.8340 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -3.2994 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -1.8115 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 -2.5560 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -1.0442 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 -1.9064 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9403 -0.4527 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 -2.6641 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -3.8597 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -1.2546 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4122 -2.7508 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 -2.7838 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -2.5215 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 2.4364 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 1.1720 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 3.4853 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 2.2323 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 0.0396 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 -1.4622 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5552 2.8884 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 4.1440 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 1.8025 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 1.8063 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 -0.4303 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 -0.2704 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 3.0753 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 1.8685 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 -2.2415 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2760 -0.7200 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8844 4.8822 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 3.6671 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 3.6580 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 -0.6606 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 49 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-hexadec-9-en-1-ol
4.2 InChl
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,17H,2-6,9-16H2,1H3/b8-7+
4.3 InChlKey
LBIYNOAMNIKVKF-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCO
4.5 lsomeric SMILES
CCCCCC/C=C/CCCCCCCCO
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
