3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-4.6379 -1.4713 0.1249 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 -1.9406 -1.1777 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 -0.8531 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6530 -2.5488 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 -0.4619 0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 3.2167 -0.9747 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4925 3.2061 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 1.2109 0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6066 2.6363 -0.5402 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.6017 0.5947 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0870 -0.6763 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 0.7084 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 1.2837 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 0.6495 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -0.7336 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -1.3678 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -0.8677 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 -0.4135 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 -0.2468 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0126 1.3428 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3223 0.8625 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 -2.2050 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3892 -1.9250 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6234 2.1930 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 1.1699 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 -1.2928 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 -2.4013 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 -0.9127 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 2.2153 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1233 1.3484 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 -1.4159 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 -2.9141 -1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 -2.7269 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9620 -1.8221 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 -2.8793 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
14 25 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzodioxol-5-amine
4.2 InChl
InChI=1S/C14H12N2O6S/c1-23(19,20)10-3-4-11(12(7-10)16(17)18)15-9-2-5-13-14(6-9)22-8-21-13/h2-7,15H,8H2,1H3
4.3 InChlKey
FUVYUOPHDIDJOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)OCO3)[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
