3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.4886 -0.2852 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -2.4549 -0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 -2.1740 -0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 0.3286 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4268 2.5519 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 3.4971 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -2.2445 0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8137 -0.4322 -0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4417 1.1834 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 -0.0828 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -1.2129 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8306 1.3299 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 0.8201 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 -1.0709 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 0.1978 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5597 2.3576 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 2.0870 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 0.4886 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2111 -0.7347 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6802 1.3971 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 -1.0476 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 1.0843 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 -0.1382 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -3.1396 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2583 -2.6002 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6320 0.2945 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 2.9474 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 -1.4554 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3717 2.3498 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7401 1.7996 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 3.2559 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -3.3075 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 -2.5743 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4118 -4.1097 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 -2.8647 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -1.8188 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8893 -3.4871 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4513 -0.6655 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 0.4136 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2730 1.1140 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9592 -2.2928 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2928 0.3129 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 16 2 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3
4.3 InChlKey
UWNUJPINKMRKKR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)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 |
| 冬淩草 |
Blushred Rabdosia |
Rabdosia rubescens |
7. 相关靶点
8. 相关疾病
