3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
1.3012 1.7504 -0.3461 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 2.7328 0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2711 2.1588 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8607 -1.1972 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1289 -0.4496 0.7349 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -2.6255 0.3186 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3147 1.0962 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 0.4654 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0678 0.5548 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 1.1223 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 -0.3320 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 0.2367 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8571 0.0655 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3390 0.0395 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 0.6071 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -1.3582 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 -0.7896 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 -1.5871 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0248 -1.0279 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 -1.4623 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 0.5162 -2.0806 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2601 1.5336 2.0966 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3687 -0.1751 -2.2189 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7888 0.8389 1.9608 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8611 -0.3644 -1.6694 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4946 0.6327 2.5374 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0091 -1.9739 -1.9416 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4280 -0.9595 2.2281 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4350 -0.3934 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -3.2027 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 -2.7911 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7798 -0.6034 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 -2.2256 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9887 -1.8806 -0.2417 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 19 2 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
5 29 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
6 31 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 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 17 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
19 20 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
M ISO 8 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-amino-2,3,5,6-tetradeuteriophenyl)sulfonyl-2,3,5,6-tetradeuteriophenyl]acetamide
4.2 InChl
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)/i2D,3D,4D,5D,6D,7D,8D,9D
4.3 InChlKey
WDOCBIHNYYQINH-NHNJRVLXSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)N
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)C2=C(C(=C(C(=C2[2H])[2H])NC(=O)C)[2H])[2H])[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
