3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-0.4190 0.4890 -0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8960 2.7480 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 -3.0056 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -2.0121 0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 -3.1279 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 2.6647 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 0.4661 1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 0.2813 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 -0.8175 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7785 0.3889 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3445 -0.6625 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 -0.4149 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 -2.0410 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1523 -1.8852 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 1.5636 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8127 -0.8592 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 1.5261 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5526 0.3170 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 -0.0874 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 -0.5070 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 0.1478 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -0.2719 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5164 0.0554 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 3.1939 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8332 1.8504 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6343 0.2851 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 -0.0136 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7561 -0.7605 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -0.3454 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 -2.7687 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -2.7609 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5866 2.4480 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 2.7707 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0161 4.2824 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 2.9543 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2498 0.4549 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8580 2.2722 2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2671 2.4045 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4988 1.9435 2.8285 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 15 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 13 2 0 0 0 0
6 17 1 0 0 0 0
6 32 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 29 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
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
4.3 InChlKey
IBXCKSUZOFKGSB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)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 |
| 垂盆草 |
all - grass of Stringy stonecrop |
Herba Sedi sarmentosi |
7. 相关靶点
8. 相关疾病
