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
4.1549 2.2301 -1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0283 1.7190 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 -1.0214 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0656 -0.2592 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 1.8949 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 1.9172 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3215 2.1594 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6142 1.7472 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 1.1145 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7123 1.7683 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1208 1.5719 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3249 -0.1924 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 1.5930 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5072 -1.3236 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6291 1.3194 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -2.8998 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -2.4993 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8313 -2.4828 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -2.9210 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 -2.4998 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7658 -0.0474 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2634 -2.8882 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 0.9367 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 2.6460 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 1.1198 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 2.8662 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 3.1514 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 2.5468 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 0.8011 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 0.9105 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6706 2.7232 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5092 0.9809 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 2.3551 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 0.6157 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 -0.0464 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -0.4652 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 0.8611 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 2.5754 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 -1.1738 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 2.9629 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3590 1.4045 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 2.0643 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 -2.4901 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 -3.9896 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -1.4111 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 -2.9431 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7117 2.4849 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -3.1955 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2490 -4.0124 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4265 -2.5034 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -2.9515 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2079 -1.4140 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -2.4192 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2453 -2.5635 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -3.9731 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5918 -1.9172 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 9 1 0 0 0 0
2 47 1 0 0 0 0
3 21 1 0 0 0 0
3 56 1 0 0 0 0
4 21 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
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 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 2 0 0 0 0
14 39 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 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
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,9S,10R)-9,10-dihydroxyoctadec-12-enoic acid
4.2 InChl
InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-/t16-,17+/m1/s1
4.3 InChlKey
XEBKSQSGNGRGDW-XKJZPFPASA-N
4.4 Canonical SMILES
CCCCCC=CCC(C(CCCCCCCC(=O)O)O)O
4.5 lsomeric SMILES
CCCCC/C=C\C[C@H]([C@H](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
