3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
1.0762 2.1171 0.2793 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 2.7638 -1.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6991 2.7615 1.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 1.2597 -1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7394 0.9684 0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 1.6616 0.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -3.2233 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9771 -0.9519 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 0.5591 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0281 -1.7154 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8451 0.5355 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 -3.2140 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5415 1.2898 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -0.1032 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4463 -0.0739 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4568 -1.3516 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -1.3222 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0583 -1.9610 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 -1.2865 -1.1158 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8676 -1.1910 -1.1317 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7824 0.9086 0.2243 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9255 1.0569 -1.3175 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8814 -1.3703 1.3825 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1228 -1.5224 1.3737 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7897 1.0192 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0674 -3.4527 0.0081 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.1878 -3.7409 1.5190 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2985 -3.5970 -0.0070 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7706 1.6977 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3848 0.3517 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 0.4017 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4536 -1.8398 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -1.7878 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 -3.6871 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -3.6646 0.4843 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 6 1 0 0 0 0
1 11 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 18 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
M ISO 8 19 2 20 2 21 2 22 2 23 2 24 2 26 2 27 2
M ISO 1 28 2
4. 国际命名与标识
4.1 IUPAC Name
1-(4-aminophenyl)sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
4.2 InChl
InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)/i1D3,2D2,3D2,8D2
4.3 InChlKey
VDTNNGKXZGSZIP-WRMMWXQOSA-N
4.4 Canonical SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)NS(=O)(=O)C1=CC=C(C=C1)N
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
