3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
1.6416 -2.0367 1.1598 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 0.2206 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 2.5041 0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -2.1020 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4517 -0.4022 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 0.8972 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 0.2059 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 0.4541 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 0.4207 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 1.2630 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -1.0557 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7621 -0.8528 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 1.3886 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 1.0585 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 -1.2603 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 -0.2031 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 -1.2254 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6195 1.0162 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.2908 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5594 0.5637 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 1.9931 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 2.4103 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1773 1.8818 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8031 -2.2403 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 -2.2399 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 1.7435 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0591 -0.5808 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 3.1041 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 -2.8927 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 0.4345 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 9 2 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
4.2 InChl
InChI=1S/C14H11ClO4/c15-10-4-2-1-3-8(10)5-11(17)14-12(18)6-9(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2
4.3 InChlKey
CYSRXKZRVCXQFM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)CC(=O)C2=C(C=C(C=C2O)O)O)Cl
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
7. 相关靶点
8. 相关疾病
