3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.1453 1.4902 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 0.4013 1.4723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 3.1090 1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 4.2164 -1.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 2.1219 2.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 2.1906 -2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 -1.4802 -0.3538 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.0750 2.5361 1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6386 -0.4938 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0274 -2.6351 -2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 -4.9290 1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -4.6435 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1410 3.0730 0.8124 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0463 2.9813 -0.7106 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4748 1.8708 1.4816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6104 2.6832 -1.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0829 1.6137 0.9043 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5122 2.4712 -2.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 0.0935 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -1.1608 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 0.8989 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0153 0.5563 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 -0.6202 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -2.0784 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1345 1.3789 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -0.9728 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 -3.0828 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -1.9262 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3504 1.0234 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 -0.1505 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -2.7898 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 -3.9463 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4232 -3.8000 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 4.0122 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 2.1981 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 0.9800 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 3.5087 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 2.4499 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 1.6203 -2.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 3.3588 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 2.2772 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6323 4.0646 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 1.3490 3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 1.4037 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6195 1.8051 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4033 -1.8910 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 -3.1933 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 -1.1415 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2208 1.6634 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1753 2.8970 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5273 -1.3337 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7209 -3.3157 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -4.8782 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -5.2755 0.3219 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 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 20 2 0 0 0 0
7 23 1 0 0 0 0
8 25 1 0 0 0 0
8 50 1 0 0 0 0
9 30 1 0 0 0 0
9 51 1 0 0 0 0
10 31 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 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 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 46 1 0 0 0 0
27 32 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 49 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 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-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
4.3 InChlKey
XENHPQQLDPAYIJ-PEVLUNPASA-O
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)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 |
| 凤仙透骨草 |
all-grass of Tubercultae speranskia |
Herba Speranskiae tuberculatae |
| 荷花 |
Flos Nelumbinis Immaturus |
- |
| 黑大豆皮 |
Black Soyabean Spermoderm |
Glycine max |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 茄子 |
Garden Eggplant |
Solanum melongena |
7. 相关靶点
8. 相关疾病
