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
-0.0964 -4.4699 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 1.4898 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 1.6659 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 2.3206 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0690 0.7876 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 2.1912 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 0.8925 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 3.0588 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4546 -0.0111 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5995 2.7260 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 0.0931 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 -2.0622 1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 1.3427 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 -0.9209 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -2.1239 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7883 0.4412 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8432 -0.7822 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -3.2584 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 -3.3807 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 1.7665 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 0.4308 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 2.7176 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 1.4021 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 2.0062 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 3.3754 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 1.0604 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -0.2592 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 1.1408 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 2.4839 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6404 1.9342 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 0.6338 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 2.9667 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 4.1120 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 -1.0525 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 0.2482 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 3.4253 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 2.9627 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3974 -0.1841 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0183 1.1357 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 -1.9628 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9132 -3.0115 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 1.0658 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -1.0617 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 -0.9855 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 -1.1773 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4390 -2.2484 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0084 0.6967 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5537 -1.8377 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6883 -0.6679 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1788 -0.5061 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1484 -4.2121 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8862 -3.1189 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -2.4680 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7584 -3.5709 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -4.5241 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 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 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 17 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 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 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
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 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
(E)-octadec-6-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/h12-13,19H,2-11,14-18H2,1H3/b13-12+
4.3 InChlKey
TVPWKOCQOFBNML-OUKQBFOZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC=CCCCCCO
4.5 lsomeric SMILES
CCCCCCCCCCC/C=C/CCCCCO
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
