3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.8760 1.4285 0.7071 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2385 2.6973 0.5411 S 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -2.7420 -1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 2.1803 1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 1.1998 -0.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -2.7378 0.8416 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1343 -0.0629 1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -1.0677 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 -2.2127 -1.3844 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 -1.2094 0.1112 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3149 -2.3913 -0.5250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2528 -1.2435 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 -2.5185 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1473 -2.0108 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 -4.0994 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 2.2328 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 -1.2304 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 2.5728 -1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1487 -0.3930 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 3.2229 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 3.3553 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9367 0.6187 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -0.5900 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 1.4331 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4804 0.2245 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 1.2360 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4010 2.1075 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3489 -1.1547 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5015 -3.2371 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 -0.2902 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 -1.4808 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 -2.4623 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -3.3192 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -0.0564 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -4.2344 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -4.8489 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 -4.3057 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 2.3653 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 3.5750 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4293 3.8058 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9575 0.7972 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -1.3679 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 2.2169 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 0.0604 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9018 1.6734 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1349 2.2239 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0502 3.1118 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 34 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 17 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]thiophene-2-sulfonamide
4.2 InChl
InChI=1S/C18H20N4O3S2/c1-12-5-7-13(8-6-12)17-19-18(25-20-17)15-10-14(11-22(15)2)21-27(23,24)16-4-3-9-26-16/h3-9,14-15,21H,10-11H2,1-2H3/t14-,15-/m0/s1
4.3 InChlKey
DQJLSTFGILDTRX-GJZGRUSLSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NOC(=N2)[C@@H]3C[C@@H](CN3C)NS(=O)(=O)C4=CC=CS4
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
