3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-0.2127 -0.6617 1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6545 -2.4356 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 -3.0845 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 0.5652 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 0.2760 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -2.7590 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -2.6410 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 1.9770 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 -1.1532 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3444 -2.0681 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -1.1708 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 2.2508 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 -1.4578 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6779 -0.2873 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 3.1984 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 1.1806 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 3.5487 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8507 1.9830 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 2.7393 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -2.7711 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 -1.3497 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -2.8572 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 -4.1747 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -0.1711 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 0.4261 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 0.9887 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5992 0.4253 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -2.4433 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -3.8429 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 -2.9125 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -3.1801 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 2.7102 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 2.1162 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1123 -1.8666 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -1.2997 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 -2.3122 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -2.3674 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1596 -0.8234 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 1.6286 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8542 -0.7813 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4284 -1.3533 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4371 -2.4837 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -0.6345 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 3.8002 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 1.3979 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 1.4788 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 3.4565 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 4.6053 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 1.9329 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 2.8017 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 -0.2454 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 51 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 9 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 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 38 1 0 0 0 0
12 15 2 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 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
4. 国际命名与标识
4.1 IUPAC Name
(6E,9E,12E)-octadeca-6,9,12-trien-1-ol
4.2 InChl
InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,12-13,19H,2-5,8,11,14-18H2,1H3/b7-6+,10-9+,13-12+
4.3 InChlKey
WFYSUQMCIPGKKK-YHTMAJSVSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCCO
4.5 lsomeric SMILES
CCCCC/C=C/C/C=C/C/C=C/CCCCCO
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
