3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 67 0 0 0 0 0 0 0999 V2000
6.1160 0.4727 -0.5918 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 0.0715 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0535 0.9849 -1.9476 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5092 1.3332 0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 0.2174 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6228 -0.3085 -0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 2.3112 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6748 1.8067 0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0246 0.3616 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3124 0.6908 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 1.2216 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 -1.1739 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7943 0.7752 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4394 1.3042 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -1.0845 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6979 1.6309 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6868 -0.7526 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3326 -0.2244 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 0.4465 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 0.1283 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 -2.3077 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 -1.0701 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -2.8790 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1300 -3.5662 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3954 -0.8762 -0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8405 -1.3034 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7262 -0.4280 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 1.2807 0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 -0.9755 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 1.3543 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 0.5582 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8451 0.9860 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2368 1.8935 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2177 -2.2020 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 0.1241 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 1.7980 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 2.3391 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9151 1.0416 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -1.4084 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 -1.7795 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7816 1.5951 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4500 2.6669 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7703 -0.8308 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4308 -1.4321 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4099 -0.2932 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8223 -0.5238 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 1.4730 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -0.2171 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8525 -2.3913 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 -3.3564 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 -2.4222 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6634 -3.5500 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -4.4933 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -1.6033 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1369 -2.3381 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3832 -0.8705 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8806 0.5959 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6107 -0.8823 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4113 2.1551 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -1.8028 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 -1.1220 -0.8263 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 6 1 0 0 0 0
1 25 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
6 61 1 0 0 0 0
7 8 1 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 28 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 29 2 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[7-(1-adamantylmethoxy)-6-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropanesulfonamide
4.2 InChl
InChI=1S/C23H30N4O3S/c28-31(29,18-3-4-18)26-22-25-24-21-8-20(19(12-27(21)22)17-1-2-17)30-13-23-9-14-5-15(10-23)7-16(6-14)11-23/h8,12,14-18H,1-7,9-11,13H2,(H,25,26)
4.3 InChlKey
FPERPEQIXLOVIK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1C2=CN3C(=NN=C3NS(=O)(=O)C4CC4)C=C2OCC56CC7CC(C5)CC(C7)C6
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
