3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
2.9567 0.8252 1.0976 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.9738 0.7782 -1.0975 O 0 5 0 0 0 0 0 0 0 0 0 0
2.9561 0.8258 -1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.7785 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4366 0.5207 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4492 0.4818 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.0183 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 0.4869 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -0.2009 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 2.5495 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 2.5500 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 2.6384 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1974 -1.6149 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 -2.3028 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 -2.3429 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 -2.3828 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -3.7992 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 3.5006 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 2.7981 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 1.8644 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 3.5013 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 1.8652 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 2.7988 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 3.7330 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 2.6037 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 2.6030 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -2.7671 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3834 -1.7309 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 -3.1482 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 -3.1874 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 -1.7845 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 -2.8105 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0310 -4.1741 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8315 -4.2259 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8940 -4.2122 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
M CHG 4 1 -1 2 -1 5 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3,4,5-trimethyl-2,6-dinitrobenzene
4.2 InChl
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
4.3 InChlKey
MINYPECWDZURGR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
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
