3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
6.8614 2.4872 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 0.3495 -0.6321 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2601 -0.9042 -1.3085 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 0.3736 -1.4357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 0.4427 -1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -2.4431 0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5082 -1.8885 0.8659 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -4.0878 1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1030 1.8990 -1.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4230 2.0933 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 0.6704 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6327 2.3423 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 3.0723 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 -0.9408 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -1.3046 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5227 -0.2333 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1222 -1.9201 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 -1.5514 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2655 -1.6873 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 -0.8111 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3607 0.3092 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0734 -1.1473 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 -0.6098 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2921 0.5415 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 -0.1770 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 0.9662 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3454 1.4309 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1624 -0.1652 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5358 1.8557 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 2.0881 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 -2.7399 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3162 1.6894 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4906 1.7318 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3927 2.0960 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9591 3.3875 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 2.9455 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 2.9283 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6107 4.1134 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8290 -0.8176 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -2.3841 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2806 0.0467 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -2.9458 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4905 -2.2905 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 -2.7473 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1521 3.4144 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 0.8602 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 0.7970 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5342 0.4219 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7295 -1.1653 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1310 -0.3325 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 2.3673 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2824 2.7847 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -4.3592 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9686 -4.7649 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 45 1 0 0 0 0
2 11 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 5 2 0 0 0 0
5 20 1 0 0 0 0
6 22 2 0 0 0 0
6 31 1 0 0 0 0
7 23 1 0 0 0 0
7 31 2 0 0 0 0
8 31 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 32 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 16 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 26 2 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
4.2 InChl
InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
4.3 InChlKey
BUXIAWLTBSXYSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N
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
