3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-5.5036 -1.5392 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 1.2224 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8343 0.6542 -0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6440 1.4486 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9207 -1.5218 -0.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 -0.1658 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 -0.8826 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 2.6183 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 1.4000 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9896 1.8334 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1186 3.3868 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 4.2683 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9365 4.1253 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 3.8426 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 2.9568 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6160 -0.6936 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9756 1.9015 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 -1.1429 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -1.8412 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -0.8667 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 0.1536 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5549 -1.9876 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 -2.2636 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0247 -1.2890 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -2.4338 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2620 -1.9275 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 -3.7487 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -3.3176 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5147 -4.1900 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4993 1.4264 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8359 1.0497 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 1.8100 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5460 2.0478 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1756 3.7520 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 3.8150 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 5.2063 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3819 3.5692 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5256 4.9681 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 3.6100 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4789 4.2635 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 4.6240 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 3.3518 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2225 2.0798 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 3.7125 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9078 2.1476 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -2.0587 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 -0.3328 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0651 -2.8008 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 -1.0721 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 -4.5131 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 -3.6592 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 -5.2545 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 21 2 0 0 0 0
7 21 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
4.2 InChl
InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)
4.3 InChlKey
MPYACSQFXVMWNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CN(C1)C(=O)C2=CC=C(C=C2)C3=CC=CC4=NC(=NN43)NC(=O)C5CC5)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
