3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-1.9990 -1.6311 -1.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2230 2.3984 -0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9852 2.6214 -1.7396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 2.0519 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4483 -2.3421 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 -0.3997 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 -0.7826 0.6249 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8913 -0.3645 1.2815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2215 0.6367 0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0359 0.5119 -1.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7610 -0.7897 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7555 -2.1343 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 0.3077 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 0.2237 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 1.6095 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 0.3594 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 1.4152 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -2.4325 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6853 -0.8762 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 1.3400 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5593 1.0850 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0470 -1.1312 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9840 -0.1506 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1963 -2.6850 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2535 2.1278 -1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 3.2860 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -3.2881 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 -0.9670 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -1.2669 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3278 1.6590 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4525 0.5021 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 -2.9352 0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 -2.1603 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1137 0.2131 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 1.1553 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0332 0.4454 3.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -0.4815 3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1926 -2.4812 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9211 -1.6044 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 2.2816 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 -2.9107 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1735 -2.6698 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 2.0823 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7746 1.1957 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9803 2.9441 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8038 3.9360 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 3.1519 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3338 3.7961 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -4.1923 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 -2.9345 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8600 -3.5770 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0523 -1.1061 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 -1.9419 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 -0.2962 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 24 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-ene-2,8-dione
4.2 InChl
InChI=1S/C22H26O6/c1-7-8-22-11-16(27-5)19(23)18(21(22)24)17(12(22)2)13-9-14(25-3)20(28-6)15(10-13)26-4/h7,9-12,17-18H,1,8H2,2-6H3
4.3 InChlKey
OKURGHZJDGLSIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC(=C(C(=C3)OC)OC)OC
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
