3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 54 0 1 0 0 0 0 0999 V2000
-5.3762 -0.1738 -0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -0.4656 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8693 0.5289 0.4417 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3703 0.0688 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6299 0.0556 0.3241 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0582 -1.8826 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 1.9749 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 -1.3879 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5000 -2.3529 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 -0.5482 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 2.4601 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8447 1.4927 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 0.1962 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2260 0.9438 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 -0.8958 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 1.9186 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 -0.3587 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3225 -0.4986 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6261 -1.2710 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 0.1152 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7361 0.0803 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 0.5547 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 0.1121 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8138 -1.8978 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -2.6202 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 2.6644 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7795 2.0518 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 -1.7789 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 -1.3991 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 -2.4961 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6089 -3.3377 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -0.9936 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 0.4271 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -1.1889 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 2.5746 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 3.4585 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5830 -0.4730 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 1.2147 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 0.5098 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 1.0400 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3777 1.9540 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6253 -1.8671 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 -1.0636 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6111 1.2735 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 2.9646 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 0.1733 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8824 0.6150 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 -0.6029 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 -2.0530 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 -1.7796 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 0.6591 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4803 0.5790 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 -0.4279 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 47 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 2 0 0 0 0
13 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
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
4.2 InChl
InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18-,19+,20+/m0/s1
4.3 InChlKey
KDNYVXLYMQKQHH-OCHVYMGISA-N
4.4 Canonical SMILES
CC(=CCC1C(=C)CCC2C1(CCCC2(C)CO)C)C=C
4.5 lsomeric SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)CO)C)/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
7. 相关靶点
8. 相关疾病
