3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
2.4313 -3.2879 0.4627 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.3261 -0.2817 -0.6665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 1.4524 0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 1.1545 -0.6867 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -0.7301 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6047 0.3856 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 -1.9706 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3845 -1.0713 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 1.9307 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 2.2832 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2126 0.8665 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 0.8360 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -0.4800 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 1.2296 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8258 -1.4633 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 0.2463 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -1.1000 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 1.2015 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 0.8296 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 -0.0094 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -2.7551 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -1.7395 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -2.3765 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -1.6586 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 -0.2048 2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 -1.6648 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 1.5953 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 2.8345 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7252 2.6351 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 3.0871 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2698 0.5592 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.7605 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6466 2.2752 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2451 0.5292 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 -1.8538 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(3-bromophenyl)ethyl]carbamate
4.2 InChl
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3,(H,15,16)
4.3 InChlKey
TVNPKEKBYKTLNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCC1=CC(=CC=C1)Br
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
