3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 0 0 0 0 0 0999 V2000
-7.5182 -1.3137 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 -1.3330 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -1.7816 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8376 -1.1049 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 -1.9393 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -0.5844 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 -2.4038 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 -0.3063 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8732 1.0281 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7812 2.4391 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 -0.1166 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 2.6869 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -2.4835 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5115 0.1396 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 -1.4663 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 2.5517 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4454 -0.8050 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 1.4969 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1192 2.8135 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6073 -0.3923 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9014 1.9098 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 0.9652 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 -2.0847 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -0.4031 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 -1.0500 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4252 -2.7344 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 -2.0426 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 -0.3806 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9805 -0.9797 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 -2.6585 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8285 0.3356 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -1.3178 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 -3.4089 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2795 -1.7813 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 -1.2077 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 0.4553 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0147 0.8600 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7594 0.9954 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7301 3.1631 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 2.6486 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8411 0.0404 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -0.0539 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7129 3.7045 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6830 2.0149 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 -3.4251 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9206 -1.6186 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 3.2568 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 1.5448 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 -1.8632 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 2.2420 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1869 3.8247 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 2.7126 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 2.0989 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 2.9666 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7383 1.2929 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2003 -2.2016 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 56 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 2 0 0 0 0
13 45 1 0 0 0 0
14 17 2 0 0 0 0
14 18 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 20 1 0 0 0 0
17 49 1 0 0 0 0
18 21 2 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(Z)-pentadec-8-enyl]phenol
4.2 InChl
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-
4.3 InChlKey
YLKVIMNNMLKUGJ-FPLPWBNLSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCC1=CC(=CC=C1)O
4.5 lsomeric SMILES
CCCCCC/C=C\CCCCCCCC1=CC(=CC=C1)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白果叶 |
Ginkgo Leaf |
Ginkgo biloba |
| 银杏叶 |
Ginkgo Folium |
- |
7. 相关靶点
8. 相关疾病
