3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
0.3173 1.1311 0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 1.1008 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2869 1.7181 1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 1.9737 -0.7848 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 -0.2552 0.3627 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0050 0.9309 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 -1.2168 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 0.4417 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 -0.0680 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 -1.0204 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 -0.3437 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 0.2668 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 0.0658 1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9470 -2.4241 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -0.2837 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -0.4847 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4367 -0.6594 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 -0.8730 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 -1.2073 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8093 0.5466 -2.0446 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3081 0.1857 2.2320 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -3.0141 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 -2.4998 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9202 -2.8819 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0377 -0.4164 -2.3807 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5340 -0.7753 1.8873 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9865 -1.1587 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3085 -0.1358 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 -1.7572 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0765 -1.3420 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2788 -1.4881 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 11 2 0 0 0 0
7 17 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
13 16 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
M ISO 4 20 2 21 2 25 2 26 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-2,3,5,6-tetradeuterio-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3/i3D,4D,5D,6D
4.3 InChlKey
NHUHCSRWZMLRLA-LNFUJOGGSA-N
4.4 Canonical SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=C(C(=NO2)C)C)[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
