3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.4412 0.9257 1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7622 1.5008 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -3.0925 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 2.2317 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 3.5244 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0312 -0.6761 -1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -0.8058 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6800 -1.9679 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 0.3373 0.6335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0330 -0.4284 0.4362 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3004 0.4607 0.5525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3454 1.5550 -0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1834 -1.6705 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 -0.3274 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5159 -0.5957 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8396 2.4954 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 1.7502 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4345 -2.4832 1.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7043 -1.6282 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 0.7823 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 0.1179 -0.5606 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6640 2.3041 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 -0.6273 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 -0.5771 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9419 -0.3242 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 -1.5852 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9726 -1.1958 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9831 -0.7992 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 1.1974 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -1.3672 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -2.3152 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 0.3028 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -1.0522 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -1.4440 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 2.9906 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 3.2883 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5517 -3.2959 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -2.2250 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9412 -1.3674 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 1.5194 2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 -0.0670 2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 1.2357 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 0.1091 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 1.4227 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -3.6531 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 0.3991 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0708 -2.1144 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 -0.8723 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9311 -1.3822 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 44 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 22 2 0 0 0 0
6 23 1 0 0 0 0
6 48 1 0 0 0 0
7 23 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aR,7R,9R,10aS,10bS)-2-(furan-3-yl)-6a,9-dihydroxy-10b-methyl-4,6-dioxo-2,4a,5,7,8,9,10,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
4.2 InChl
InChI=1S/C19H22O8/c1-18-7-13(9-2-3-26-8-9)27-17(24)12(18)6-15(21)19(25)11(16(22)23)4-10(20)5-14(18)19/h2-3,8,10-14,20,25H,4-7H2,1H3,(H,22,23)/t10-,11-,12+,13-,14-,18+,19-/m0/s1
4.3 InChlKey
VFBSFVHKKKXNHM-JFQAYLLPSA-N
4.4 Canonical SMILES
CC12CC(OC(=O)C1CC(=O)C3(C2CC(CC3C(=O)O)O)O)C4=COC=C4
4.5 lsomeric SMILES
C[C@@]12C[C@H](OC(=O)[C@H]1CC(=O)[C@]3([C@H]2C[C@H](C[C@H]3C(=O)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
