3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
9.3735 1.2173 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0754 2.3043 -0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 0.5097 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7087 -0.0448 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 -0.5789 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 1.0035 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8267 -0.0763 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2155 0.5122 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7805 -1.1000 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6009 -0.4544 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.4959 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9305 -0.6651 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -1.2705 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2278 1.6140 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9403 0.4284 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 -2.2814 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 -2.3574 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2703 0.2658 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6553 1.0952 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2506 1.3744 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0296 0.9208 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2206 1.3333 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 -0.8710 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9508 -0.4650 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3460 -1.3967 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 -0.9984 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5231 1.4189 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6870 1.8354 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 0.3193 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 0.7737 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3121 -0.2934 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4497 0.0738 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -1.4719 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1824 -0.5952 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 -0.4776 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 0.5443 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 -2.4932 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 -1.4861 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 -1.6486 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 -0.6583 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8078 -0.2758 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.2760 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1062 2.4426 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0423 2.0133 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5138 1.4118 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1189 0.4175 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 -3.1147 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 -3.2567 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7343 -0.6849 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0874 0.2593 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8798 0.7226 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3636 1.8971 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8189 0.2813 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0242 1.9330 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 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 17 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-octadec-8-enoic acid
4.2 InChl
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-11H,2-9,12-17H2,1H3,(H,19,20)/b11-10-
4.3 InChlKey
WRIDQFICGBMAFQ-KHPPLWFESA-N
4.4 Canonical SMILES
CCCCCCCCCC=CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCCC/C=C\CCCCCCC(=O)O
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
