3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-2.1510 0.9495 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 1.8938 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 0.4159 0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5271 2.1366 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -1.0871 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 1.1014 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 0.8300 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 3.0526 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3775 1.7721 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -1.8760 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -1.6445 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -3.2627 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -3.0311 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8882 0.5000 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6682 0.9000 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -3.8402 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1968 0.2400 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9768 0.6399 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2410 0.3099 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8653 0.6423 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6419 2.6887 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 3.9842 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 3.2975 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1638 2.5592 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7191 2.6680 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8227 1.1505 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 1.1912 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 -1.4355 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0305 -1.0417 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 -3.8927 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -3.4809 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 0.4503 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 1.1504 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 -4.9198 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4036 -0.0136 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7899 0.6931 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 0.1079 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-diphenyl-2-propan-2-yloxyethanone
4.2 InChl
InChI=1S/C17H18O2/c1-13(2)19-17(15-11-7-4-8-12-15)16(18)14-9-5-3-6-10-14/h3-13,17H,1-2H3
4.3 InChlKey
MSAHTMIQULFMRG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(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
