3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-2.4652 -1.9203 1.7308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3302 -1.0883 1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 3.3047 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 3.5350 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8624 1.8778 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 2.7125 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3842 1.7197 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3926 2.9693 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7916 0.2823 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1419 2.1311 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3022 0.1112 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 0.2487 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6410 0.9171 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -1.2774 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 -2.1047 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -3.2464 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2722 -1.9748 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0799 -2.3414 -1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0766 -3.0628 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -1.8980 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -0.8953 2.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7735 3.5962 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 3.9885 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3149 4.6012 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 3.2972 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4466 1.1872 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 1.5760 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 1.6453 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 2.9609 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8214 2.4028 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7837 2.0041 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 2.8040 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 4.0246 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -0.4070 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 0.0050 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2792 2.5402 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7038 0.3471 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5710 -0.9228 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7858 0.7656 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 0.5954 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 0.5217 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 0.3960 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 -1.6511 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6576 -1.5659 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7956 -1.1517 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0121 -1.9643 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -4.1872 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 -3.3618 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 -2.1785 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 -2.8512 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3411 -3.9739 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7992 -2.9239 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8087 -1.0210 2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 0.0920 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -0.9899 3.5571 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 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 13 2 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 2 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (5Z,9Z)-octadeca-5,9-dienoate
4.2 InChl
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11,14-15H,3-9,12-13,16-18H2,1-2H3/b11-10-,15-14-
4.3 InChlKey
MTWLYBBQNPBFRK-JPTBNZNUSA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCC=CCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCCCC/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
