3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.4611 0.0471 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 0.4643 0.2752 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5923 -0.9178 -0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9999 -1.4224 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5959 1.7655 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 0.3501 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9676 0.4864 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6074 -1.6514 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 2.3694 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -1.8940 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 1.3838 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 -0.7632 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 -2.0718 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 0.5672 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 1.2868 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7809 0.5266 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5147 -0.8503 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4788 -2.0931 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 -1.8914 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3671 2.5265 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 1.6181 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7104 1.4244 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -0.1685 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 0.0393 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 0.2604 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 -0.0240 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1810 1.5607 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 2.7920 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0229 3.2137 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2722 -2.8355 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -2.0420 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 -0.8858 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4526 -0.8521 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -1.8934 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -2.5964 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 0.7462 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 0.9112 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 2.2787 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3942 0.6409 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
4.2 InChl
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
4.3 InChlKey
NPNUFJAVOOONJE-GFUGXAQUSA-N
4.4 Canonical SMILES
CC1=CCCC(=C)C2CC(C2CC1)(C)C
4.5 lsomeric SMILES
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
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 |
| 穿破石 |
root of Tricuspid cudrania |
Radix Cudraniae |
| 丁香 |
Clove |
Flos Caryophylli |
| 棉花根 |
Levant Cotton Root |
Gossypium herbaceum |
| 千斤拔 |
root of Philippine Flemingia |
Radix Moghaniae Philippinensis |
7. 相关靶点
8. 相关疾病
