3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
0.7798 -2.0447 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -1.0370 1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 -0.6786 -0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8464 -0.0069 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -0.5897 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 0.0037 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 1.3328 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8433 -0.7447 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9581 1.0133 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 -0.4369 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 1.9526 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 -0.1247 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 1.2240 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 1.5825 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 0.1323 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -2.7199 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 1.1420 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -0.2221 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2413 1.9113 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -1.7921 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 1.4073 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -1.2260 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3798 3.0026 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8398 -0.6910 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 1.7068 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3221 2.3735 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 -0.2112 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -3.6818 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -2.1613 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -2.9325 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 1.5860 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 16 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 18 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 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 12 2 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 13 2 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-1,2-diphenylethanone
4.2 InChl
InChI=1S/C15H14O2/c1-17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,15H,1H3
4.3 InChlKey
BQZJOQXSCSZQPS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(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
