3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 1 0 0 0 0 0999 V2000
-6.6464 -1.0710 1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1213 -2.8712 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1696 -3.3093 0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 -0.0263 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 1.3081 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 1.5341 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 0.6657 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4753 -1.3457 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1159 0.1343 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 2.7279 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4434 1.9974 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 -2.0391 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3980 -0.0954 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 2.9902 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 2.6512 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 -3.4077 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8902 4.1270 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 3.9813 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2389 -1.2902 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0258 -4.0805 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 -2.5808 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -0.2143 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 0.6495 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 1.1313 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8523 2.2197 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 0.6315 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 1.7094 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 -0.0069 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 0.8439 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8772 -1.1627 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 -2.0227 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 -0.7735 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 0.2922 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 3.6276 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8987 2.5546 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 1.8269 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 2.6851 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4189 -1.3771 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1596 -2.1595 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1307 -0.2150 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0105 0.8122 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2350 3.2359 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 2.0715 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 1.9605 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 2.8134 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1394 -4.0666 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4439 -3.2945 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1403 -1.3849 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 5.1261 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 4.8599 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9256 -3.4654 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3204 -5.0510 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6081 -4.2454 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2563 -1.7890 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 -3.7172 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 54 1 0 0 0 0
2 21 1 0 0 0 0
2 55 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 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 19 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 2 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-2-hydroxyoctadec-9-enoic acid
4.2 InChl
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h9-10,17,19H,2-8,11-16H2,1H3,(H,20,21)/b10-9-
4.3 InChlKey
JBSOOFITVPOOSY-KTKRTIGZSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCCCCCC(C(=O)O)O
4.5 lsomeric SMILES
CCCCCCCC/C=C\CCCCCCC(C(=O)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
