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
3.9306 0.5045 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 -1.6257 -0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6840 2.3346 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 3.0808 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 2.1379 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 3.2220 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 1.3299 2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -1.1411 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3462 -0.6957 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 3.8887 -2.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7242 -1.2030 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 -1.9711 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -0.0400 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 -0.0061 2.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -0.8599 2.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -1.7742 -2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4012 -1.9777 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5562 -2.6797 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6318 -2.2180 2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 -0.5109 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 0.2048 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 1.3666 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 2.9042 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 4.0776 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 2.5569 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5139 3.1174 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 1.6937 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 2.2317 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 3.8038 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 1.8702 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3259 -2.0064 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4794 -1.4893 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -0.4055 -3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 0.2138 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6983 4.8961 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 3.9689 -3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1329 3.3077 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -0.3848 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6993 -0.7257 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 -1.2950 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -2.7382 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4092 0.8174 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2863 0.2796 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 -0.4911 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 -1.0134 3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 -0.3626 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2627 -2.4290 -3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -2.7909 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 -3.6747 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2123 -2.8559 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7253 1.0931 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6490 -0.6198 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7959 -0.0405 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 20 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 10 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 14 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 2 0 0 0 0
18 49 1 0 0 0 0
19 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 (5Z,9Z,12Z)-octadeca-5,9,12-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/h7-8,10-11,14-15H,3-6,9,12-13,16-18H2,1-2H3/b8-7-,11-10-,15-14-
4.3 InChlKey
UHRQLTPSFITDRF-BYKHLRFOSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCC=CCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\CC/C=C\CCCC(=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
