3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-2.9084 -1.6198 2.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0179 2.9981 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 1.5996 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7106 -1.0592 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 1.1625 -0.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6005 -0.6418 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2933 -0.9936 -0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1681 -1.0910 0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8008 -0.5723 1.5372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2039 -1.0666 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 -1.2851 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7251 0.8739 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -2.2983 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8513 0.9501 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -0.4916 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 1.6300 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2724 -0.8132 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.0536 0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 0.6230 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 -0.5008 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 1.1758 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4303 -0.2099 -2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 0.6138 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 3.6066 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5308 -2.1964 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 0.6599 -2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1004 -0.2095 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 -2.1678 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3645 -1.0037 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 -1.0622 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -2.3785 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4979 1.3719 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 -3.1404 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0091 -2.2433 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -2.5428 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -0.9552 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2095 -1.9164 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4052 1.1130 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5866 2.0490 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6443 0.1103 -3.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1802 -0.0238 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 3.4638 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 3.2464 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7022 4.6833 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1012 -3.0414 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 -1.9468 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 -2.5090 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5218 1.1895 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9781 0.8392 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7739 -0.4099 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 14 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
17 22 2 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,6R,7R)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
4.2 InChl
InChI=1S/C21H24O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18H,1,9H2,2-5H3/t12-,17+,18+,21+/m1/s1
4.3 InChlKey
IYEJIWMVJJRSMG-ZUJDROPSSA-N
4.4 Canonical SMILES
CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC(=C(C=C3)OC)OC
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)C3=CC(=C(C=C3)OC)OC
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
