3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.6671 1.9415 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1886 0.4098 -0.5198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1717 1.7463 -2.8137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -0.4057 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 2.8448 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1427 -1.3286 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2868 3.2226 2.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 2.4752 1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7759 3.1776 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5649 -0.1076 -1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -4.4309 -1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6468 -5.3102 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 1.3570 -1.5315 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2342 0.8702 -1.6691 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7661 2.5679 -0.6026 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5633 0.7262 -0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0221 2.3027 0.7083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5048 0.2560 0.7077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1685 -1.1179 0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9973 3.5377 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 1.3326 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 -2.2399 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8962 0.9518 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1050 -0.3525 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9238 1.8960 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2165 -2.8305 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -2.6813 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3346 -0.7035 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 1.5333 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 0.2382 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 -3.8622 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 -3.7131 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7289 -4.3036 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 0.5488 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6586 1.5494 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3512 3.4497 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 -0.0959 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4934 1.4854 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 0.4033 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 -1.1804 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 3.8577 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 4.3651 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 2.4527 -3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 -1.0274 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 2.0734 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 4.0231 3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2170 -2.4862 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1517 -2.2273 2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 -1.7120 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9580 2.2680 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -4.0465 2.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 3.2935 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1572 0.6633 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 -3.9980 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -5.4808 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 52 1 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 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 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 47 1 0 0 0 0
27 32 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20+,21+/m1/s1
4.3 InChlKey
FVQOMEDMFUMIMO-MGUDENHHSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)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
