3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.3928 -2.5984 -1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 -2.8510 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 0.4609 -2.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 0.9639 -1.9920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 -0.4435 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4450 -0.8630 -0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3766 0.3825 -0.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3751 0.1700 1.5011 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0037 -0.3596 -0.5811 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9378 0.1851 0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3696 0.9596 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 -1.2814 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 0.0730 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 -1.8114 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2441 1.5266 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0157 -1.4739 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 -1.9868 2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7780 -0.5240 -2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6601 1.3321 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 -1.1984 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 1.7618 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 2.5214 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 2.9917 2.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2549 3.7513 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -1.9052 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -0.2347 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0279 3.9864 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 0.0220 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 -1.6484 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 -0.6848 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -3.5219 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 2.2981 -1.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4651 -1.3636 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 1.1485 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 0.5614 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7815 0.3991 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -0.5299 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 0.8898 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 2.0251 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2689 -0.6612 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 -2.8284 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -3.0200 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -1.4735 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -2.0105 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1745 0.0789 -3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 -1.5487 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -0.5762 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2214 2.1309 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8042 1.7186 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 1.1249 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6431 0.9965 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9935 2.3916 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 3.1749 3.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 4.5281 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 4.9443 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 -2.1647 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 1.0511 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7522 -4.2371 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 -4.1043 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7829 -2.8312 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 -1.0221 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5779 2.9321 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 2.6746 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6120 2.3454 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 25 1 0 0 0 0
2 31 1 0 0 0 0
3 26 1 0 0 0 0
3 57 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 61 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 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 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
27 55 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,4-dihydroxy-3,6-dimethoxyphenyl)-(5-methyl-3-phenyl-7-propan-2-yl-2-bicyclo[2.2.2]oct-5-enyl)methanone
4.2 InChl
InChI=1S/C27H32O5/c1-14(2)17-12-18-15(3)11-19(17)23(22(18)16-9-7-6-8-10-16)25(29)24-21(31-4)13-20(28)27(32-5)26(24)30/h6-11,13-14,17-19,22-23,28,30H,12H2,1-5H3
4.3 InChlKey
FETNSTFTPNSDGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2C(CC1C(C2C(=O)C3=C(C=C(C(=C3O)OC)O)OC)C4=CC=CC=C4)C(C)C
4.5 lsomeric SMILES
-
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
