3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-0.0004 -2.7477 0.8788 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -3.8603 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 2.2517 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7884 2.2486 1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3804 0.9730 -0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3754 0.9771 -0.7678 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 -1.6309 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 -1.6216 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 0.1047 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3543 0.1078 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 -0.7079 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 -0.7089 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 -1.6863 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8230 -1.6847 -0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 0.1600 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8442 0.1608 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -0.8186 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8437 -0.8150 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 1.9583 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0094 1.9615 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0741 2.6867 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 2.6916 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4358 -0.6544 2.3115 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4354 -0.6592 2.3116 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -2.3933 -1.6437 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4400 -2.3909 -1.6430 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1897 0.8460 1.6751 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1879 0.8468 1.6752 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2370 -0.8720 -2.3088 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2310 -0.8666 -2.3109 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6995 0.8700 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 0.8760 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6162 3.1984 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 3.4267 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8231 1.9759 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 1.9889 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5221 3.4691 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 3.1589 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 31 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 32 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
10 16 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 2 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-acetamido-2,3,5,6-tetradeuteriophenyl)sulfinyl-2,3,5,6-tetradeuteriophenyl]acetamide
4.2 InChl
InChI=1S/C16H16N2O3S/c1-11(19)17-13-3-7-15(8-4-13)22(21)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)/i3D,4D,5D,6D,7D,8D,9D,10D
4.3 InChlKey
HABWONZJSRPOIE-UWAUJQNOSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)NC(=O)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])[2H])S(=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
