3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
0.9354 -2.6658 -0.7354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 -0.8735 0.7769 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 -3.0425 1.7156 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 -1.4009 -1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -5.4009 -0.8053 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 1.9038 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -2.1143 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2494 -2.0544 0.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 2.1861 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 3.1010 -2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3520 4.2767 0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 -2.9748 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9433 -1.5394 -0.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9598 -3.6518 -0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4517 -1.3664 -0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3362 -4.8968 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 -0.1672 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 1.1585 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6046 -0.9082 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -0.1139 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 1.2568 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8975 1.9743 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0663 -0.7193 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8038 2.0324 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 2.1576 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3194 2.5645 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 0.0585 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 1.4316 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7982 2.9305 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 3.3375 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 3.5203 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -3.4380 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 -0.8173 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 -3.8858 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 -0.7138 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 -4.6808 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 -5.6735 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 -2.5480 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -0.4792 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 -4.6974 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 3.1019 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 1.7068 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 2.4311 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1746 -0.4048 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7973 3.7913 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 -2.4919 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 3.1120 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2834 3.6610 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4872 4.6026 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 13 1 0 0 0 0
4 39 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 19 2 0 0 0 0
8 23 1 0 0 0 0
8 46 1 0 0 0 0
9 28 1 0 0 0 0
9 47 1 0 0 0 0
10 29 1 0 0 0 0
10 48 1 0 0 0 0
11 31 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
25 29 1 0 0 0 0
25 42 1 0 0 0 0
26 30 2 0 0 0 0
26 43 1 0 0 0 0
27 28 2 0 0 0 0
27 44 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1
4.3 InChlKey
BDCDNTVZSILEOY-WNJKXWAASA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H](O4)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 鬼箭锦鸡儿 |
Shagspine Peashrub |
Caragana jubata |
7. 相关靶点
8. 相关疾病
