3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.4486 -3.3127 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7083 -2.8941 -1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 2.3572 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 1.9800 0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 -2.1330 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6254 -0.9298 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5430 -2.0505 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -1.0044 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -0.1701 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 -0.6127 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -0.4770 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 -0.5286 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 0.9400 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 0.4974 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2819 1.2738 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 0.5261 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 0.4745 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 1.0021 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5991 2.6416 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 2.4201 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4067 -2.2665 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -0.4203 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 -1.2116 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 -0.8342 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.9241 -2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9923 1.5410 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 0.6994 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 0.9303 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 0.7985 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8839 -4.0739 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7912 2.8831 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2398 1.8336 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2271 3.5346 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6971 1.6142 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 2.8783 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 3.1994 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 30 1 0 0 0 0
2 7 2 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 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
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1,2-bis(4-methoxyphenyl)ethanone
4.2 InChl
InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3
4.3 InChlKey
LRRQSCPPOIUNGX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)OC)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
7. 相关靶点
8. 相关疾病
