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
-7.4845 2.0094 0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -2.0192 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 -2.8998 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 -1.6216 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0061 -3.2786 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 -0.6805 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 -4.2101 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 -0.2238 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 -3.6612 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 0.7164 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 1.1495 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5500 2.5092 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 0.0750 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5568 3.6124 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -2.3515 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 -1.2392 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 1.1251 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 4.9674 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 6.0211 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6429 -2.5490 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 -1.1119 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 -2.3637 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 -3.8136 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7992 -2.5261 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -1.1326 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -2.3693 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 -3.7836 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 0.2022 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 -1.1849 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 -4.4480 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 -5.1603 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9168 0.2827 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 -1.1052 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 -4.3892 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -3.5816 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 0.2426 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9599 1.6207 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 1.2395 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 0.8530 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 2.4164 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0867 2.8073 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 0.3666 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 -0.0126 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 3.3041 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 3.7169 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 -2.3281 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5174 -1.2701 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 1.6319 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1245 0.2427 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7509 5.2954 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9598 4.8724 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6646 5.7356 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 6.9819 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 6.1608 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1678 2.2322 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 55 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 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 15 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 17 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 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 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 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 2 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-octadec-11-en-1-ol
4.2 InChl
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,19H,2-6,9-18H2,1H3/b8-7+
4.3 InChlKey
XMLQWXUVTXCDDL-BQYQJAHWSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCCCO
4.5 lsomeric SMILES
CCCCCC/C=C/CCCCCCCCCCO
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
