3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
0.4185 -1.6756 2.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 -2.0619 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 -0.0251 2.1314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7175 -0.4224 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 -1.6683 1.1427 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5137 -3.0489 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 -1.1579 1.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7679 -3.1606 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 0.2268 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1218 -2.1905 -1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 3.6750 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 2.6184 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 3.2761 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 2.2780 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 2.0053 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -2.3309 -3.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 0.9213 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 1.2766 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6573 1.7129 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 0.9947 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 -1.3470 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 0.1040 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 -0.9341 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -3.8003 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 -3.3341 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 -1.1150 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 -2.9762 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5532 -4.1887 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 0.1302 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5193 0.8484 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 -2.3742 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 -1.1563 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 4.5958 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9227 3.9258 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 1.7076 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2983 3.0081 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 4.1103 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 3.1609 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5241 1.8639 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 3.2019 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 2.1315 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 1.1533 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 -2.1577 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 -3.3516 -3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 0.7582 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1105 1.6596 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 0.3334 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5936 2.1829 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -1.9406 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0392 -1.7508 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4784 0.5130 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4995 1.9433 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5184 -0.3143 -3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -1.5115 -3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -1.4660 -5.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 -0.5899 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 49 1 0 0 0 0
2 7 1 0 0 0 0
2 50 1 0 0 0 0
3 22 1 0 0 0 0
3 56 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-12,13-dihydroxyoctadec-9-enoic acid
4.2 InChl
InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
4.3 InChlKey
CQSLTKIXAJTQGA-FLIBITNWSA-N
4.4 Canonical SMILES
CCCCCC(C(CC=CCCCCCCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCCC(C(C/C=C\CCCCCCCC(=O)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
