3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.9313 1.5999 -0.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 0.5186 1.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1304 3.4849 1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 4.4628 -1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 2.3866 2.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 2.1766 -2.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 -1.5783 -0.3280 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.4140 2.3247 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 -2.4279 -2.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 -0.9319 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9197 -4.7103 1.9769 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 -4.3581 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 3.3456 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7315 3.2143 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1608 2.1150 1.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3356 2.8081 -1.1012 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8108 1.7497 0.9580 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3051 2.5570 -2.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 0.1145 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 -1.1692 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 0.8482 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 0.4042 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -2.0083 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -0.7928 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 1.1507 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3584 -1.2415 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1486 -1.8224 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 -2.9744 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 0.6992 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 -0.4949 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -2.6135 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -3.7654 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5562 -3.5850 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -1.4867 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2565 4.2601 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 2.4724 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 1.2680 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 3.5907 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 2.5443 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 1.7429 -2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 3.4510 -3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6061 2.6773 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 4.3022 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.5938 3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 1.3840 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9259 1.7718 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 -2.1744 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9435 -1.0686 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -3.1116 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4523 1.2800 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5413 2.7466 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4855 -1.7723 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 -4.6910 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 -4.9715 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 -1.7918 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 -0.4879 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 -1.4536 -2.7865 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 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 31 1 0 0 0 0
9 34 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 53 1 0 0 0 0
12 33 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 32 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 1 0 0 0 0
32 33 2 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
4.3 InChlKey
CCQDWIRWKWIUKK-QKYBYQKWSA-O
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白饭豆 |
Kidney Bean |
Phaseolus vulgaris |
| 荷花 |
Flos Nelumbinis Immaturus |
- |
| 黄栌枝叶 |
Common Smoketree Branch-leaf |
Cotinus coggygria var. cinerea |
| 紫薇花 |
Common Crapemyrtle Flower |
Lagerstroemia indica |
7. 相关靶点
8. 相关疾病
