3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
-6.6305 -1.1884 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 1.9150 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3423 1.7529 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 0.7863 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 2.9339 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 0.9119 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 2.7526 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -0.2552 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -2.0015 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -0.7161 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2749 -2.0692 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 1.5206 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 0.5196 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8457 -0.0897 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 -3.3540 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 -3.4188 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 2.0115 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 2.8590 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 1.6205 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.8297 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 -0.1635 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 0.7193 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1665 3.0709 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 3.8542 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 1.8508 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 0.9825 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7605 2.7363 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2660 3.6253 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 -0.3454 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 -1.2010 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7528 -2.0905 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 -2.8595 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4720 -0.6598 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4874 -0.7671 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2471 -2.0137 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7101 -1.2149 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 1.4591 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7972 0.5859 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2815 0.8297 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 -0.0490 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -3.4137 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -4.2254 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 -4.3472 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0711 -3.3895 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -2.5798 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5354 -1.0407 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 46 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 2 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 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
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-pentadec-9-en-1-ol
4.2 InChl
InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h6-7,16H,2-5,8-15H2,1H3/b7-6+
4.3 InChlKey
CMWLZVMFIMYXKI-VOTSOKGWSA-N
4.4 Canonical SMILES
CCCCCC=CCCCCCCCCO
4.5 lsomeric SMILES
CCCCC/C=C/CCCCCCCCO
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
