3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
-1.9210 1.0691 -1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0336 2.5234 1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5004 2.7365 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2250 0.0071 0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9088 -1.5776 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 1.7707 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 1.2631 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5612 0.8326 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 1.3506 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1160 2.2264 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0888 0.4361 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 1.7492 -0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4522 0.9656 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -0.0194 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 0.4553 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9284 0.4889 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6707 -1.9370 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 -3.0663 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -0.6444 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 -2.7295 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 -3.8556 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0349 -0.4907 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 -3.5540 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 2.7582 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5412 1.8918 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 0.2924 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 0.7374 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3883 -0.1685 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 1.4671 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0949 2.3482 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 3.1737 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 0.3020 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 -0.5552 0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6429 1.6437 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 1.9327 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4368 1.1373 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -0.9935 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5997 -0.1817 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 0.4301 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 0.5712 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7369 3.1637 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9013 0.6482 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1644 1.4374 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6976 -2.2006 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6552 -1.8330 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 -3.9893 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 -3.2519 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3682 -0.6207 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -1.8388 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1967 -2.4956 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3821 2.4229 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6137 -4.7762 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -4.0549 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 -2.6609 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 -3.3851 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -4.3923 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9655 -0.6098 0.2743 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 10 1 0 0 0 0
2 41 1 0 0 0 0
3 12 1 0 0 0 0
3 51 1 0 0 0 0
4 22 1 0 0 0 0
4 57 1 0 0 0 0
5 22 2 0 0 0 0
6 7 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 10 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 3 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 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 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S,11R)-9,10,11-trihydroxyoctadec-12-enoic acid
4.2 InChl
InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/t15-,16+,18-/m1/s1
4.3 InChlKey
JHGVFGJXFVIYSM-SOLBZPMBSA-N
4.4 Canonical SMILES
CCCCCC=CC(C(C(CCCCCCCC(=O)O)O)O)O
4.5 lsomeric SMILES
CCCCCC=C[C@H]([C@H]([C@H](CCCCCCCC(=O)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
