3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
4.0988 0.1221 0.3055 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 1.4330 0.8086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 -1.0788 0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 3.4955 -0.0952 O 0 5 0 0 0 0 0 0 0 0 0 0
0.3607 -3.5109 0.4095 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7455 2.3784 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -2.5233 0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8458 -0.0780 0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4938 2.4182 -0.0458 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3427 -2.4790 0.3064 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4454 -0.0312 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -0.0282 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 -0.1888 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0777 0.3389 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -0.3037 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 1.1969 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 -1.2117 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 0.0629 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 1.2439 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6957 -1.1649 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9439 0.3603 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -0.4685 -3.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6116 0.0169 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 0.7157 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5885 -0.9881 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1865 0.6821 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -1.0779 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1418 1.3265 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -0.3831 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 0.5887 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9062 -1.1700 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 2.1908 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 -2.0749 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9561 -0.6215 2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5694 1.0943 2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9744 0.6278 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 -1.3749 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 0.3883 -3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 -0.5449 -4.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 0.8645 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 -0.9275 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7027 0.0534 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 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 16 1 0 0 0 0
10 17 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 22 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
M CHG 4 4 -1 5 -1 9 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
4-methylsulfonyl-2,6-dinitro-N,N-dipropylaniline
4.2 InChl
InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3
4.3 InChlKey
UMKANAFDOQQUKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)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
