3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
1.1127 -1.3348 1.8443 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -1.6654 2.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -1.7986 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 2.5476 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7625 1.7480 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 0.3737 1.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 -2.2953 -2.0482 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4023 0.4763 1.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 2.6301 -0.5399 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7827 -0.1466 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7196 0.8696 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -1.9241 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -1.8478 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8242 -1.2712 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6560 -2.4972 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 0.0915 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8865 -2.0780 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 0.9921 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -0.1597 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 0.6472 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 -1.5223 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -2.9695 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -2.8461 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0045 2.0453 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 0.4150 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 2.1192 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 1.0612 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4269 2.7413 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 3.6418 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0799 1.9566 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4372 -2.5906 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1686 0.8320 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 0.7034 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 -3.1425 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 1.7090 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9650 -2.1701 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 -3.4195 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0608 -3.1985 -3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4144 0.6440 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9434 2.0022 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 3.5645 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1296 3.1432 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 3.3544 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 4.5090 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 3.9233 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4542 2.9625 -0.0920 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 6 1 0 0 0 0
1 12 1 0 0 0 0
4 24 1 0 0 0 0
4 29 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 13 1 0 0 0 0
7 23 2 0 0 0 0
8 18 2 0 0 0 0
8 27 1 0 0 0 0
9 24 2 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 25 2 0 0 0 0
11 30 2 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 22 2 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide
4.2 InChl
InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
4.3 InChlKey
FJHHZXWJVIEFGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4
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
