3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-4.4242 -1.3871 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 -1.0202 1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -1.5729 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -2.9230 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -1.6987 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 2.3755 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 -2.7970 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 2.1593 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8159 2.1495 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 -0.3559 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 2.2858 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 2.3838 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -2.1367 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 1.9974 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 0.3039 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 1.5244 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -2.0466 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5760 2.1894 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -1.4309 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 -0.9705 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 -1.0494 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -3.5502 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 -3.4456 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1730 -2.1667 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8020 -2.3740 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 3.3930 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 1.6825 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 -2.2232 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -3.7997 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 1.1601 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7094 2.8801 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 1.1436 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 2.8405 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 0.2517 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3952 -0.5316 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0884 3.3010 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 1.6067 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9733 2.2759 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 3.4313 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 -2.7058 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4519 -1.1229 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 2.6554 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2645 0.9700 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 -0.2439 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.9217 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 -1.4342 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6925 -3.0504 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 1.5426 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 1.9469 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6719 3.2267 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9803 -0.9886 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 1 0 0 0 0
2 19 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 7 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 10 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 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 13 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 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-heptadec-9-enoic acid
4.2 InChl
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8-
4.3 InChlKey
QSBYPNXLFMSGKH-HJWRWDBZSA-N
4.4 Canonical SMILES
CCCCCCCC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCC/C=C\CCCCCCCC(=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
