3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
-0.7751 -1.9484 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 -0.4468 -1.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 -0.5442 0.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8530 0.1759 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -0.2288 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 0.3129 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 1.4284 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -0.4315 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4322 -2.6700 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 1.1164 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 0.0293 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2466 2.0926 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 0.2328 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 1.4948 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -4.1507 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1975 1.6362 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 0.5489 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 1.3525 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -0.2774 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 1.9044 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -1.4076 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 -2.5138 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -2.3659 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.3874 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8280 -0.5987 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 3.0752 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -0.2311 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2011 2.0123 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -4.7387 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -4.4713 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5830 -4.3735 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 2.2676 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 0.3275 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 1.7583 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 5 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 13 2 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 17 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethoxy-1,2-diphenylethanone
4.2 InChl
InChI=1S/C16H16O2/c1-2-18-16(14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h3-12,16H,2H2,1H3
4.3 InChlKey
KMNCBSZOIQAUFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
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
