3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.4483 0.7716 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 -2.6340 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7565 2.6137 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3669 -2.0704 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 -2.9838 0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9148 0.1191 -0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7174 0.3446 -1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8137 1.0842 0.6253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3787 -0.6993 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 0.5594 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 -0.3160 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -1.5793 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 0.0503 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -1.8555 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -0.8556 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 1.6722 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9828 1.5202 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5623 0.2589 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 0.0258 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 0.4214 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 0.3718 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.7427 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 0.7673 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 -3.2387 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2481 3.3313 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3812 -0.8813 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1413 2.4595 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 2.6554 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 -0.2508 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7416 0.4456 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1222 1.0548 2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 -2.7646 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 -2.5612 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 -3.6329 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -4.0838 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1377 -0.8193 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8770 2.6871 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 4.1669 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 3.7308 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0722 -1.1531 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 -0.7435 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6526 -1.6832 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6562 3.0769 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 2.7934 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2247 2.5699 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 14 2 0 0 0 0
6 18 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 31 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-10-6-5-9(7-11(10)24-2)18-19(26-4)17(22)14-12(27-18)8-13(25-3)15(20)16(14)21/h5-8,20-21H,1-4H3
4.3 InChlKey
DXEKSOHHLFZGKA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)OC
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 |
| 苦豆子 |
Foxtail-like Sophora |
Sophora alopecuroides |
7. 相关靶点
8. 相关疾病
