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
-1.5090 -1.3719 -1.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 2.2962 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 2.8504 -1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9366 -1.8455 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 0.1121 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 -0.8339 0.5257 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6262 -0.4271 1.3027 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0270 0.7292 0.4680 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7135 0.7263 -0.8978 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3656 -0.6328 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 -2.2604 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 0.1840 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 -0.0294 2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 1.7553 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 0.5606 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 1.3802 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -2.5573 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 -0.5768 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 1.5436 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 -0.7312 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7682 1.3890 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7690 -2.9611 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 0.2517 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0198 2.0881 -0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 -2.8014 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4489 1.1621 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0425 -1.2989 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 1.6872 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0870 0.8661 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -2.9771 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4688 -2.4277 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 -0.0459 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 0.1931 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -0.8410 3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 0.8607 2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6942 -2.4739 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -1.3102 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 2.4349 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 2.1922 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6712 -3.1762 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 -3.0818 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7980 2.8495 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 1.1046 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 2.1944 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -3.6213 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3630 -2.3849 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -3.2341 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4942 0.8860 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 1.2584 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2785 2.1078 0.0019 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
(1S,5S,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-RQJAOHDJSA-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
