3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.5383 5.1884 0.5471 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5404 -0.1105 -0.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 3.2582 -1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3594 -0.1077 1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4704 0.7653 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 1.1784 -0.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6380 -0.7451 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9508 0.5027 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1863 -0.9225 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1135 0.1662 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 -0.9465 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1628 -2.0901 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 2.6961 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 0.1573 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0777 -1.1809 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5069 -1.9495 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 3.4471 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -2.4985 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -3.2671 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6187 -3.5415 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8585 0.9432 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 1.0685 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 0.5332 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 0.9532 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1794 1.2076 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 -0.1386 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 0.1543 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 -1.5598 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 0.0132 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6266 -1.4308 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -2.0231 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0204 -2.7168 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 -2.6326 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 -0.3751 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 -1.7469 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 3.2619 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 3.1247 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9907 -2.7122 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 -4.0793 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 -4.5675 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
4.2 InChl
InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
4.3 InChlKey
JAKDNFBATYIEIE-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)CCl
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl
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
