3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
5.2585 -1.6424 -1.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 -2.3332 1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 -2.4708 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 -2.3431 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7768 -1.3593 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -2.1312 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 0.0505 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5013 -2.0635 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 1.1988 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -1.8530 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 1.8776 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 2.6276 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 2.5323 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 1.9969 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 1.2028 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 1.7986 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -1.8641 -1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0676 2.7254 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 2.0501 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4925 -3.1731 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 -1.4282 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 -3.4406 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -2.4696 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9941 -3.2935 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -1.5495 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 -1.5180 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 -1.4495 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7264 -1.2029 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9569 -2.9464 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5063 0.2262 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 0.1116 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -1.2479 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 -2.9929 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 2.1580 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1758 1.0909 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 -2.6334 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -0.9108 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 1.8494 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 0.8387 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 2.6606 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 3.6668 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 3.5656 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9283 2.5946 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 0.9607 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 1.9651 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0270 0.6853 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 1.7550 -2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 -1.0764 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 -2.8291 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 3.7651 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 2.7484 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3137 1.0172 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0426 2.5874 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9542 2.0373 0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7952 -1.6587 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 55 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-octadec-11-en-1-ol
4.2 InChl
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7-
4.3 InChlKey
XMLQWXUVTXCDDL-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCCCO
4.5 lsomeric SMILES
CCCCCC/C=C\CCCCCCCCCCO
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
