3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.4874 -2.4107 0.2571 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2775 1.5844 0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 -2.7594 1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4270 -3.4491 -0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9687 1.6338 1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0402 1.3921 -0.6379 N 0 0 1 0 0 0 0 0 0 0 0 0
0.7115 -1.2568 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 -0.2483 -0.4252 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 1.0086 0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4785 0.6820 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 -0.0350 0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8712 1.1946 0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1137 0.1345 1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 1.1879 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 0.7821 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2301 2.6976 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 -1.4923 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 -0.0669 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5668 -0.7832 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5416 -1.4767 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0288 -0.9919 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -0.0586 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 -0.7523 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 -0.0433 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2148 1.4484 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 2.0782 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0148 -0.0139 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 2.1190 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 -0.8170 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 0.5155 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 1.0298 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 2.0452 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2443 -1.3005 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 2.8188 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 3.5222 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 2.7925 -2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 -0.7878 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 -2.0151 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6389 -0.4726 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6969 -1.4305 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -1.8100 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 0.4631 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1453 -0.7475 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 0.6429 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0680 1.3006 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1050 2.7578 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9896 2.6435 0.2888 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 7 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
5 25 2 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 15 2 0 0 0 0
8 18 1 0 0 0 0
9 18 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 26 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
4.2 InChl
InChI=1S/C16H21N5O4S/c1-10-17-16(25-19-10)15-8-13(9-21(15)3)20-26(23,24)14-6-4-12(5-7-14)18-11(2)22/h4-7,13,15,20H,8-9H2,1-3H3,(H,18,22)/t13-,15-/m0/s1
4.3 InChlKey
QPSXGGLNTHZNMP-ZFWWWQNUSA-N
4.4 Canonical SMILES
CC1=NOC(=N1)[C@@H]2C[C@@H](CN2C)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C
4.5 lsomeric SMILES
-
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
