3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-2.1589 0.8473 0.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 0.9149 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 2.1915 0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8721 0.9688 0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4307 0.1689 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 0.1181 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9786 -1.2704 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -1.3298 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1735 0.4944 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 0.7894 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -2.0101 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 0.8390 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -1.9394 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 -1.2232 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3973 0.1570 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -1.8711 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 -1.1469 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8365 0.3172 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 2.9845 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 -1.8752 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6330 0.0973 2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2418 1.5784 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 0.0814 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 0.3896 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6357 0.6063 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 1.8784 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 -3.0859 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -3.0203 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 -2.9469 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 -1.6233 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7305 2.7762 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 4.0378 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0630 2.7985 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
4.3 InChlKey
XYPWCJWXFYYGPA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)C
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 |
| 盐角草 |
White Chinaure |
Boenninghausenia albiflora |
7. 相关靶点
8. 相关疾病
