3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-3.0551 -0.1468 2.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 2.9310 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 2.3680 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 0.3004 -2.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -0.1469 -0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 -0.5954 0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0387 -1.4213 -0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0726 -0.9813 1.0052 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7502 0.2247 1.6923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1819 -0.2032 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6697 -1.2888 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 0.7444 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 -2.9417 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5551 1.5326 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3887 -0.7670 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.7392 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 -1.6292 -1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 -0.3121 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 -1.0280 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0940 -0.1320 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -0.8372 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0545 -0.3875 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -1.1999 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2018 3.8891 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0372 0.2892 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 -1.1959 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 -1.7998 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4937 0.3345 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 -0.6464 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -2.2040 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 0.9009 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -3.2684 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -3.3270 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 -3.4373 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 -2.2581 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -0.0662 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 -1.3792 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 -1.0369 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8590 -1.4804 -3.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6009 -0.5649 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0358 4.0947 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2354 3.5641 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0497 4.8212 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 1.3025 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 -0.3818 -2.4092 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 22 1 0 0 0 0
5 25 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 26 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 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 23 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5R,6R,7R)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
4.2 InChl
InChI=1S/C20H20O5/c1-4-7-20-9-15(23-3)18(21)17(19(20)22)16(11(20)2)12-5-6-13-14(8-12)25-10-24-13/h4-6,8-9,11,16-17H,1,7,10H2,2-3H3/t11-,16+,17+,20+/m1/s1
4.3 InChlKey
YCTWRMSXONXESR-NBSNSOTFSA-N
4.4 Canonical SMILES
CC1C(C2C(=O)C(=CC1(C2=O)CC=C)OC)C3=CC4=C(C=C3)OCO4
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H]2C(=O)C(=C[C@@]1(C2=O)CC=C)OC)C3=CC4=C(C=C3)OCO4
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
