3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-1.2175 -1.2632 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7066 -1.3755 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -4.0885 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4339 -4.8699 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -1.8574 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 1.2399 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2077 0.2726 -1.2445 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4502 3.7394 1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 4.4021 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -2.8527 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 -0.2662 0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 2.6066 -0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 2.2072 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5379 -1.7728 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3751 -0.8507 -0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1878 -3.2171 -0.4596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8491 -3.6137 0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7701 -2.5624 -0.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8019 0.5471 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 -2.8579 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 0.9026 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1155 -0.0777 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8971 1.5131 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5845 2.1980 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 2.8034 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 3.1437 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -1.9714 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 -0.8655 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 4.9136 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 0.3565 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 -1.0932 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7962 -0.0535 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.3961 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 1.1912 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6780 -0.7358 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 2.8120 -1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 -1.7309 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1581 -0.8542 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 -3.3509 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -3.7427 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -2.5291 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 -3.8417 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -2.8322 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -3.7888 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3082 -4.7651 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6268 2.4746 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 2.0399 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0673 4.4564 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 5.7171 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 5.2347 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 4.7332 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9706 0.5370 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -2.0615 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 3.0034 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4848 -0.0173 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7595 -0.8471 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2515 -1.7105 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 2.1214 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6215 3.8359 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 2.6816 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
4 17 1 0 0 0 0
4 45 1 0 0 0 0
5 20 1 0 0 0 0
5 27 1 0 0 0 0
6 23 1 0 0 0 0
6 47 1 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 26 1 0 0 0 0
9 48 1 0 0 0 0
10 27 2 0 0 0 0
11 32 1 0 0 0 0
11 35 1 0 0 0 0
12 33 1 0 0 0 0
12 36 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 33 1 0 0 0 0
30 52 1 0 0 0 0
31 32 2 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
4.2 InChl
InChI=1S/C23H24O13/c1-31-11-4-8(5-12(32-2)15(11)25)22(29)34-7-13-16(26)18(28)21-20(35-13)14-9(23(30)36-21)6-10(24)19(33-3)17(14)27/h4-6,13,16,18,20-21,24-28H,7H2,1-3H3/t13-,16-,18+,20+,21-/m0/s1
4.3 InChlKey
GXCBETDJJWPGAQ-PCOXRIKQSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C3C(O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O
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
