3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
1.3674 3.6764 0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 -0.2048 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -0.1048 1.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -1.7113 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3011 -2.1016 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2084 -1.4685 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -2.2725 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 -1.0173 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7861 -2.6624 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 2.8067 -0.1335 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6475 2.7950 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 -0.7797 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 1.4452 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 2.2904 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 -2.7439 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4129 1.4108 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 -0.3085 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8798 -1.6986 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 2.3140 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 0.6616 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 -0.3263 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 -2.5016 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -0.8080 0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 -1.3297 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0666 -3.0345 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -2.3917 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0495 -0.7117 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8280 -1.3526 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -3.0516 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5060 -1.7727 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -0.0951 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 -3.6503 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -1.9863 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 3.2320 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 3.8169 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9736 2.1784 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 -0.0102 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -1.7095 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 1.1718 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 0.6958 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 1.2680 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 2.9110 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 -3.7170 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 2.0660 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 0.0071 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7322 -0.2476 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7949 -1.8607 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 3.3289 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 1.6679 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 1.9586 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3674 0.7695 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 4.5533 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6871 0.0818 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 52 1 0 0 0 0
2 21 1 0 0 0 0
2 53 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 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 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 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 43 1 0 0 0 0
16 20 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9Z,12Z,15R)-15-hydroxyoctadeca-9,12-dienoic acid
4.2 InChl
InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-/t17-/m1/s1
4.3 InChlKey
MZQXAWAWDWCIKG-SPSBLGDNSA-N
4.4 Canonical SMILES
CCCC(CC=CCC=CCCCCCCCC(=O)O)O
4.5 lsomeric SMILES
CCC[C@H](C/C=C\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
