3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-7.2240 2.6015 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2114 0.1140 0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -1.7360 -0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5564 0.0697 1.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2727 1.6961 -0.5758 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 0.0131 2.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 0.6959 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 -1.4519 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -0.4932 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 -1.0072 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8624 -0.3394 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7378 -0.8347 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 -1.5950 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -0.6134 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4546 -0.4730 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0420 0.2821 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4728 -1.8725 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6564 0.3101 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 -2.8394 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 -0.4375 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 1.7261 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3295 -3.0029 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -0.1157 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3289 2.0126 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 2.5266 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0001 1.6484 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3423 0.3296 -1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -0.2262 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 0.6239 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 0.4888 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 0.4236 -2.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4525 1.0800 -2.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5318 0.3959 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -2.4379 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 -0.8668 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 0.4981 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -0.0590 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 -1.7470 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2040 0.3860 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3512 -1.2953 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 -1.8104 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9882 -0.4638 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 0.4924 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2285 -0.5062 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9623 0.3829 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3507 -3.7084 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 2.1421 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 -3.9721 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -2.4915 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3979 3.0803 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 1.4610 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7270 1.7318 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 3.6009 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 2.3438 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 2.2676 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -0.5422 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -0.5495 -2.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 0.7389 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 1.1523 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6249 2.5417 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9043 0.9022 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4659 0.3008 -3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4950 1.2980 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0268 1.9994 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4021 0.4578 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
3 49 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
5 26 1 0 0 0 0
5 60 1 0 0 0 0
5 61 1 0 0 0 0
6 33 2 0 0 0 0
7 30 2 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 43 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 26 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide
4.2 InChl
InChI=1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)
4.3 InChlKey
SNFVHLQYHFQOEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=NC=NN2C=C1C3=C(C4=C(N3)C=CC(=C4)C5CCN(CC5)CC(=O)N)C(C)C)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
