3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
-0.6279 -2.3737 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6622 -2.4525 1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5482 2.6441 0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 0.3128 2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 1.7353 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7994 -0.2840 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1847 1.4707 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0410 -1.5277 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1575 -0.8976 -0.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5871 -0.3675 -0.3428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1589 -0.6776 0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4927 0.8768 -1.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1522 -0.6607 0.4356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0259 0.3249 -1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8571 -2.4203 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4058 0.7156 -2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 -0.3297 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5703 -0.0545 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 -1.5952 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9035 -1.9270 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 2.2034 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 -1.5699 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 1.2586 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 2.4380 0.5860 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8874 -1.4375 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 0.6019 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4677 0.1234 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 1.5345 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 -0.7085 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9367 1.9906 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0636 1.0532 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -1.6928 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 0.1710 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 0.9785 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3558 0.1129 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6041 1.1744 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 -2.7770 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1986 -3.3228 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3133 1.6436 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 -0.0497 -3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 0.4582 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5786 -0.8701 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5938 -0.0088 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -2.2281 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 -1.3070 -2.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 2.2344 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 3.0315 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 -1.8539 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 -1.3355 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -2.4532 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 1.4131 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3499 1.1951 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 3.3530 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -2.3223 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 -1.7863 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -0.8081 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1697 2.8017 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 2.2468 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -1.7871 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 1.1238 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 3.0524 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 57 1 0 0 0 0
4 26 1 0 0 0 0
4 60 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 31 1 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 20 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1'R,3S,3aR,5'R,5aR,7S,9aS,9bS)-7-hydroxy-1',9a-dimethyl-1-oxo-5'-(6-oxopyran-3-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acid
4.2 InChl
InChI=1S/C24H30O7/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)31-24(17)10-8-16(23(24,2)21(28)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,25H,4-5,7-11H2,1-2H3,(H,28,29)/t14-,15+,16-,17-,19-,22+,23+,24+/m1/s1
4.3 InChlKey
VMWCDPROVWTFNN-MGKZKEJVSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)O[C@@]34CC[C@@H]([C@@]4(C)C(=O)O)C5=COC(=O)C=C5)O
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
