3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-0.4752 1.7054 -0.2042 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 2.2407 -1.5582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5333 2.6131 0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3404 -1.8100 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 -1.2599 0.4434 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9550 -2.1856 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 0.5628 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 0.8250 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3662 0.2812 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 -0.0682 -1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6021 0.6534 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 0.3041 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 -0.6314 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 -0.9808 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 -1.2623 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 -0.0391 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9031 -0.3883 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -0.5601 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 0.7566 2.0556 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8285 0.1284 -2.2162 H 1 0 0 0 0 0 0 0 0 0 0 0
1.1092 1.0428 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2865 0.4213 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -0.8437 2.2078 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6774 -1.4677 -2.0547 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2218 -0.1680 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 -0.7850 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -1.3947 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3739 -2.3882 1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3019 -2.6421 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1744 -1.3105 -0.6080 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 7 1 0 0 0 0
1 8 1 0 0 0 0
4 5 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 27 1 0 0 0 0
6 15 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 2 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 17 2 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 0 0 0 0
M ISO 4 19 2 20 2 23 2 24 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-amino-2,3,5,6-tetradeuteriophenyl)sulfonylphenyl]hydroxylamine
4.2 InChl
InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2/i1D,2D,5D,6D
4.3 InChlKey
IYDSJDWESCGRKW-NMRLXUNGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NO
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)C2=CC=C(C=C2)NO)[2H]
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
