3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
3.5904 0.9995 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1740 -2.5607 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 -2.5028 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -0.0850 -0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 0.1836 0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 3.4483 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5895 -0.1461 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 0.0473 3.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6948 0.0385 -2.8241 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8371 0.3008 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -0.1571 0.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5775 -1.4443 0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1042 -1.4427 -0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6151 -0.1280 -0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0166 1.0684 0.1192 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5634 -0.0620 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4253 2.3919 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 -0.0639 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 0.0355 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5212 0.0242 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 0.0995 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 -0.3737 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5268 0.1214 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 0.2863 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 0.0866 -1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 -0.1938 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 -1.3101 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 1.0886 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9491 -1.1439 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6636 1.2550 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4944 0.1387 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -0.1330 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 -1.6120 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5718 -1.6439 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 -0.0804 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3421 1.0846 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5111 2.5259 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 2.4546 -1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5573 -2.4548 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1152 -2.3535 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2668 -0.1144 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 -1.4495 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0743 0.1951 2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 1.3677 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.1653 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 4.2798 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 -0.2547 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8821 0.1197 3.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1635 -2.3155 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 1.9708 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5913 -2.0172 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0757 2.2594 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0392 1.2520 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 19 1 0 0 0 0
8 48 1 0 0 0 0
9 25 2 0 0 0 0
10 31 1 0 0 0 0
10 53 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14-,17-,19+,20-,21+/m1/s1
4.3 InChlKey
QKPKGDDHOGIEOO-UQBALUMJSA-N
4.4 Canonical SMILES
C1[C@@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)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
