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
-5.3510 -1.2971 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 -1.7958 -1.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -2.4705 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 -2.8338 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -2.3391 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -1.7959 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -2.0335 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 2.4667 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2189 3.5217 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 2.4505 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 -0.4183 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -1.9774 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 3.6297 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4755 1.3872 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 0.5544 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 2.3508 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9756 1.3592 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0603 -1.6576 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 2.5056 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 -1.6068 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 -1.5522 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 -3.2638 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9221 -3.0044 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -3.7888 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -3.2727 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 -1.5477 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 -1.7179 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8806 -2.1712 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 -2.7999 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5692 -1.0753 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 2.6697 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 1.4708 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2024 4.5015 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 3.2967 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 3.4396 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 2.2767 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 -0.4981 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -0.0367 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 -1.2185 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7137 -2.9370 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 3.8942 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0523 4.4572 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 0.4078 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1768 1.5966 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7653 0.5929 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 1.5136 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 2.0935 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5097 2.0415 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -0.6892 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3393 -2.4276 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2970 2.7231 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 3.3173 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 1.5824 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 -1.2517 -0.8860 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 11 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 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-10-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/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8-
4.3 InChlKey
QXJSBBXBKPUZAA-HJWRWDBZSA-N
4.4 Canonical SMILES
CCCCCCCC=CCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCC/C=C\CCCCCCCCC(=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
