3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
-3.7557 0.5204 0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -1.5962 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 -2.4836 0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 3.2252 -1.0343 O 0 5 0 0 0 0 0 0 0 0 0 0
1.2903 3.0304 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 0.2453 -1.0310 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0824 0.2486 -1.3862 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0860 2.5751 -0.0156 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.8097 -0.0045 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4388 1.1661 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 -1.0154 1.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8376 -0.6706 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 -0.8883 -1.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1745 -0.4314 -2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 0.1419 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0644 -0.3915 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6310 1.2748 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 -1.1212 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 -1.2516 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 1.1444 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3817 -0.1187 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 -3.5993 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2614 0.8414 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6920 1.6753 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8232 1.9165 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 -1.2232 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2920 -0.6303 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 -1.9884 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7754 -0.8430 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -1.6474 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0621 -0.0361 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7193 -1.4165 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 -1.5864 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9370 0.2695 -3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6873 -1.2945 -2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 1.1672 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9895 1.2543 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 -1.9884 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 2.0180 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 -0.2141 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 -4.4967 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5282 -3.5533 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5909 -3.7141 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-(5-methoxy-2-nitroanilino)ethyl]carbamate
4.2 InChl
InChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-8-7-15-11-9-10(21-4)5-6-12(11)17(19)20/h5-6,9,15H,7-8H2,1-4H3,(H,16,18)
4.3 InChlKey
YAFKZLBBICKMLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCNC1=C(C=CC(=C1)OC)[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
