3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-1.5961 0.5140 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -1.1786 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3386 0.8189 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 1.2455 -0.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2894 2.0727 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 1.4970 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 0.0226 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 0.4738 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 0.2431 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 -0.6799 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 0.6700 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -0.0854 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -1.6371 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7636 -0.2874 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8072 -1.4408 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7663 0.9329 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 -1.4051 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 0.6277 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 -1.7102 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3536 -0.6938 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6912 1.2593 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 2.7509 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 2.5922 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5324 1.5299 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 2.4939 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 1.1176 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 -0.5964 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -0.8442 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 1.5634 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8958 -2.5347 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5001 -0.1350 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5780 -2.1861 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5203 1.9659 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4451 -2.2042 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.4191 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -2.7392 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3338 -0.9314 -1.0466 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 7 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-benzyl-1-phenylmethoxyazetidin-2-one
4.2 InChl
InChI=1S/C17H17NO2/c19-17-16(11-14-7-3-1-4-8-14)12-18(17)20-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
4.3 InChlKey
TVHOJDYYMHLKPA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C(=O)N1OCC2=CC=CC=C2)CC3=CC=CC=C3
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
