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
-2.8326 -3.1983 0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 1.9786 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8535 1.4692 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6808 1.8467 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1540 1.5979 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 2.4211 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 1.0764 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1991 2.3450 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6792 1.1832 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 0.9356 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 0.6603 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -1.9414 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -0.0219 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -1.7687 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8322 -2.4567 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -1.1987 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2011 0.7877 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5105 -2.6386 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6379 -3.0774 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 3.0321 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 1.4264 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 2.0393 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 0.4210 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8561 0.7941 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 2.3714 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3142 2.6508 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 1.0479 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 1.9029 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 3.4741 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 1.6354 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 0.0274 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9514 2.8628 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 2.9094 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5608 0.6246 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8437 2.2323 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6910 1.0605 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 0.5090 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7572 -0.3940 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0239 1.2066 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 -2.6389 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -0.9856 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 0.2917 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 -2.7566 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -1.1990 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 -3.4142 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7075 -1.7538 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 -1.7811 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1393 0.2230 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0450 0.3991 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4073 1.8347 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -1.7007 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -3.3711 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 -4.0465 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -2.3387 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 -3.4705 -0.5058 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
(Z)-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-SEYXRHQNSA-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
