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
-3.5769 -1.2235 -0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -2.8991 -1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 2.9103 -2.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2951 -3.1527 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5262 -2.8243 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 -2.2500 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -1.3699 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1078 -2.5561 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3102 -0.9141 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -1.6887 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8084 0.5014 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5497 -2.0266 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0003 1.5620 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2694 2.4340 -1.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5637 1.4571 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 3.2163 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7644 2.5247 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 -1.4481 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9345 2.7987 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 2.3632 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 2.2086 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8570 -0.4855 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 0.8622 2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 -3.0673 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 -4.2001 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 -3.4939 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 -3.0314 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3631 -1.1948 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -2.3955 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -0.6969 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9023 -1.2590 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -2.4036 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3753 -3.6149 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 -1.0678 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 -1.5592 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5553 -1.8303 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -0.6347 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8791 0.6628 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 2.5543 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0297 1.3791 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5003 4.2827 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 3.1294 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0971 0.4813 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 3.5230 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 -2.4795 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7180 -1.2829 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 2.8592 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 2.0724 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 3.0045 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 2.3890 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8302 -0.6290 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 0.5504 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9685 -0.6265 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 2.7536 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 0.8533 3.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 0.6549 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8110 0.0529 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 54 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (9Z,11E,15Z)-13-hydroxyoctadeca-9,11,15-trienoate
4.2 InChl
InChI=1S/C20H34O3/c1-3-5-13-16-19(21)17-14-11-9-7-6-8-10-12-15-18-20(22)23-4-2/h5,9,11,13-14,17,19,21H,3-4,6-8,10,12,15-16,18H2,1-2H3/b11-9-,13-5-,17-14+
4.3 InChlKey
KTCYKTYHVKFBJI-ZDKYARGRSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCCCCCCCC(=O)OCC)O
4.5 lsomeric SMILES
CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)OCC)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
