3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
2.7805 0.3189 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -1.3428 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 2.5141 0.9017 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3349 2.7618 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 -1.3879 -0.6684 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 2.0396 0.3721 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.6874 0.8454 -0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 0.9878 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3323 -2.4144 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -2.6253 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 0.0565 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 2.2545 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 1.3390 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 -1.5444 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4548 -0.8532 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 -0.1719 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -2.1333 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4696 0.6319 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 0.0530 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6594 -1.3296 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -3.3889 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 -1.9698 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4960 -3.2957 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -3.0862 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 -0.4241 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 0.6206 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 -0.7388 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 2.9020 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2429 2.0082 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0079 2.8263 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8161 0.4961 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 2.0780 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7237 1.7686 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 -0.8806 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5170 0.2511 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 -3.2087 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5310 -1.7941 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6909 1.8490 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 0.3949 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(4-amino-3-nitrophenyl)ethyl]carbamate
4.2 InChl
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(17)15-7-6-9-4-5-10(14)11(8-9)16(18)19/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
4.3 InChlKey
TZHWNHRCDXWGSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCC1=CC(=C(C=C1)N)[N+](=O)[O-]
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
