3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
6.0677 -0.2552 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2624 1.1371 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 -2.0164 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6973 -3.2805 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -2.3043 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1991 -2.9856 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -1.0042 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 -2.1915 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 -1.2554 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2040 -1.9677 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 0.0236 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 -0.8737 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 0.2636 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 1.5517 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4003 2.3360 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 2.1105 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9334 0.8816 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1320 3.2574 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 3.1391 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 1.8393 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 1.5946 -2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 -1.4311 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 -1.3892 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -3.8940 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 -3.8807 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8214 -2.9170 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 -2.8835 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -2.4334 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7388 -3.9381 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -0.4094 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -0.4039 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -1.2468 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5111 -2.7596 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 -1.8566 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -1.8013 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -2.7565 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 -0.8100 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 0.3866 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 0.0628 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3197 1.8842 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 3.2351 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7126 2.0590 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6237 1.1407 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9499 0.5231 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6350 1.5284 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9200 1.4338 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 4.2417 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 4.0289 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 1.8877 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 0.9923 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 1.5619 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5349 0.6412 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 2.3843 -3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 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 2 0 0 0 0
10 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 20 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 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
4.2 InChl
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
4.3 InChlKey
DVWSXZIHSUZZKJ-YSTUJMKBSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
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
