3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
5.7063 0.3405 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 0.7546 -1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -2.4642 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 -2.4949 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -3.7321 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 -1.2171 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -3.7243 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -1.1802 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8113 -2.6199 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -1.7450 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 0.0752 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3661 -0.6530 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 0.6998 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 1.6679 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0356 3.0223 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 3.2972 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7836 3.8456 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 3.5556 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 2.5719 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 -1.5793 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -2.3650 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 -3.3538 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 -2.6481 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 -3.8394 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0291 -4.6120 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 -0.3574 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5176 -1.0812 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -3.7315 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3779 -4.6741 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 -1.2456 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -2.0356 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 -2.5399 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5302 -1.8192 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 -0.7117 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4099 -0.7985 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9659 0.8907 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 1.4825 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6716 3.7800 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 3.1264 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2057 1.1460 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 3.3078 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2152 4.5346 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8242 4.3571 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 3.5448 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 1.8938 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 2.8102 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 2.0429 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 2 3 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 3 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 3 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
heptadeca-8,11,14-trienoic acid
4.2 InChl
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h3-4,6-7,9-10H,2,5,8,11-16H2,1H3,(H,18,19)
4.3 InChlKey
FAFSAZIEJFMBBY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCC(=O)O
4.5 lsomeric SMILES
-
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
