3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
3.8128 -1.1331 -0.0001 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7399 1.0610 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.2427 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 -0.0563 0.0031 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.5310 -0.2765 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -0.1943 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9719 -1.7562 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 0.4237 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 0.3929 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 1.0339 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 -1.3806 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 1.0805 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0927 -1.3341 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 -0.1035 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -1.8205 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -2.2930 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6553 -2.2974 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5592 0.0845 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1432 0.1526 -1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 1.5124 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2742 0.2028 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 -0.0397 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 1.4713 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7259 -2.3749 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 2.0511 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 -2.2759 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 3.1077 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 2.3288 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 4 2 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 14 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
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 26 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
2-tert-butyl-5-nitroaniline
4.2 InChl
InChI=1S/C10H14N2O2/c1-10(2,3)8-5-4-7(12(13)14)6-9(8)11/h4-6H,11H2,1-3H3
4.3 InChlKey
WDAPBIPOUWCMPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=C(C=C(C=C1)[N+](=O)[O-])N
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
