3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-2.7009 1.5070 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 -3.1241 -0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 2.3541 -0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 3.5354 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 -0.4202 -1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 -0.6358 -1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5753 -1.9537 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 0.3230 0.6863 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1057 -0.4234 0.4525 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3398 0.4827 0.6792 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2822 1.5925 -0.2095 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2564 -1.7115 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 -0.5927 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6625 -0.2386 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8853 2.5355 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2051 1.8150 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 -2.4681 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7934 -1.5719 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4525 0.6950 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 0.1476 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6106 2.3208 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8891 -0.4535 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 -0.5664 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 -0.3714 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3410 -1.5387 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8942 -1.2385 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 -0.7304 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 0.7494 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2029 1.2951 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -2.3797 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 -1.4555 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -1.4223 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 -1.0741 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4755 0.4202 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8291 2.9797 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8746 3.3640 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 -3.2654 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6691 -2.1227 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9761 -1.3448 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 1.2468 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -0.1969 2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 1.3131 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 0.1940 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -3.6999 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 0.3118 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -2.0211 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3814 -0.5599 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8585 -1.4564 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 22 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aS,7R,9R,10aR,10bS)-2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-1,2,4a,5,6a,7,8,9,10,10a-decahydrobenzo[f]isochromene-7-carboxylic acid
4.2 InChl
InChI=1S/C19H22O7/c1-19-7-15(9-2-3-25-8-9)26-18(24)13(19)6-14(21)16-11(17(22)23)4-10(20)5-12(16)19/h2-3,8,10-13,15-16,20H,4-7H2,1H3,(H,22,23)/t10-,11+,12+,13+,15-,16+,19-/m0/s1
4.3 InChlKey
PESWLPIIHLYDJT-OXIVVSFQSA-N
4.4 Canonical SMILES
CC12CC(OC(=O)C1CC(=O)C3C2CC(CC3C(=O)O)O)C4=COC=C4
4.5 lsomeric SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@H]3[C@H]2C[C@H](C[C@H]3C(=O)O)O)C4=COC=C4
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
