3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
1.1612 0.6871 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 1.8076 -0.6883 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0774 -0.3461 0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3067 -2.7374 -0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 -0.4911 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5422 -0.5469 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3247 -0.3911 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 0.7408 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 -1.7071 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 0.6425 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6720 -1.7031 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6451 -1.5714 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0087 0.6953 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 -0.3853 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 -1.5187 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 -0.2769 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 1.9968 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3074 0.9809 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 2.1153 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 2.8430 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 -0.8339 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -2.6688 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 1.4921 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1502 -2.4629 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 -2.3618 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3495 -1.1484 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 2.8852 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 1.0775 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 3.0922 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9362 3.2302 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 2.4758 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4246 3.6562 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5897 -1.8922 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5760 -0.2510 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -0.7294 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 21 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3
4.3 InChlKey
ZGHORMOOTZTQFL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)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 |
| 黄花九轮草 |
Officinal Primrose |
Primula veris [Syn. Primula officinalis] |
7. 相关靶点
8. 相关疾病
