3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
0.2796 -3.5769 0.0882 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1244 3.4360 0.3100 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6958 -2.6392 0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9784 2.2675 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -0.1964 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4495 -2.5616 0.1777 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7318 2.3403 0.3329 N 0 3 0 0 0 0 0 0 0 0 0 0
3.6548 0.1450 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 0.0556 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 -0.5123 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3679 -0.5830 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 1.5956 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9122 -0.2102 -0.7601 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6370 -0.1136 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -1.1914 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 1.2191 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -1.2751 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 1.1358 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2563 0.4222 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2579 0.5494 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9450 -0.3068 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 -1.2380 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 -0.4198 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 -1.5806 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6839 -0.0345 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1355 -1.6532 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 -0.4912 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0598 -0.1570 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 1.5777 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 2.1794 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0112 2.1297 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 -2.0899 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 2.1943 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3170 -0.7669 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9185 0.3872 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1613 1.4793 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 0.4177 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1947 1.6299 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 0.1575 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4023 -0.1819 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9529 0.0954 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 -1.3770 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
3 6 2 0 0 0 0
4 7 2 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
9 16 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 19 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M CHG 4 1 -1 2 -1 6 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
4.2 InChl
InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
4.3 InChlKey
SPNQRCTZKIBOAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[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
