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
0.9633 3.4322 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 -3.4267 -0.8622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -2.9288 1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 1.1376 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 0.6144 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 2.6085 -0.1275 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3199 0.6676 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 0.0345 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 -1.4208 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 0.6543 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 3.1062 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -0.0713 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4446 -2.4117 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 2.1074 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 -2.4948 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1711 0.0131 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3722 2.9891 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 2.2253 1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -2.9739 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 -0.7542 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 -3.1078 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 1.0177 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 0.5045 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5622 -0.4278 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 1.1654 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 2.7372 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 0.2296 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6412 1.7132 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 0.0871 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5008 0.6247 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 -1.7532 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7676 -1.4628 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9665 0.0655 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1810 0.6215 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2286 2.5582 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 4.1653 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 0.3580 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3699 -1.1216 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 -2.1700 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7536 -3.4090 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 2.4990 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9078 2.7205 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6849 -1.5244 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9796 -3.1863 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 -0.3953 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4694 1.0614 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 3.5666 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 1.6559 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 -3.9518 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9380 -2.2591 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 4.3480 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2764 -1.8139 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 -0.3514 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 -0.6811 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2070 -3.5008 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 51 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 5 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 11 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,12R)-12-hydroxyoctadec-9-enoic acid
4.2 InChl
InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1
4.3 InChlKey
WBHHMMIMDMUBKC-XLNAKTSKSA-N
4.4 Canonical SMILES
CCCCCCC(CC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCCCCC[C@H](C/C=C/CCCCCCCC(=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
