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
0.7250 -2.6992 0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 -0.6106 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 -2.2846 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 -4.2589 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 0.0369 0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 -4.6934 -1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 1.8071 -0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 -1.9343 1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 -2.0564 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4904 1.7504 -1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3639 4.5601 1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2020 2.6580 -2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 4.4038 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -2.2132 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8709 -3.6142 -0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6997 -1.3081 0.5236 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3730 -3.5159 -0.7884 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2028 -1.3547 0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6871 -4.8770 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6352 -0.0382 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 1.1897 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -0.8123 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1087 -0.1572 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0066 1.1242 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 2.0313 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 -0.8047 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1430 1.7679 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 1.9500 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 2.9100 1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4808 -0.1591 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3800 1.1247 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0258 3.7066 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4489 2.7466 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8062 3.6250 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 -1.7773 -1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 -4.2280 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8933 -1.5970 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2118 -3.0517 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 -0.9129 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 -5.3603 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -5.5450 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 -1.3750 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 -4.2699 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 0.5582 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 -4.0895 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 2.7681 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 1.2713 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2852 2.9799 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4474 -0.6560 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -2.4078 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2385 2.6286 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 5.0307 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 1.9979 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 4.2119 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 22 2 0 0 0 0
9 26 1 0 0 0 0
9 50 1 0 0 0 0
10 31 1 0 0 0 0
10 51 1 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 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 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 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
27 46 1 0 0 0 0
28 33 1 0 0 0 0
28 47 1 0 0 0 0
29 32 2 0 0 0 0
29 48 1 0 0 0 0
30 31 2 0 0 0 0
30 49 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1
4.3 InChlKey
FOHXFLPXBUAOJM-MGMURXEASA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(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
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 |
| 黄药子 |
rhizome of Airpotato Yam |
Rhizoma Dioscoreae bulbiferae |
| 三消草 |
White Clover |
Trifolium repens |
| 显齿蛇葡萄 |
Bigdentate Ampelopsis |
Ampelopsis grossedentata [Syn. Ampelopsis cantonie |
7. 相关靶点
8. 相关疾病
