3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
5.9048 -2.4282 -0.7122 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 -0.6276 2.6443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 -1.7141 -1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 -2.3412 0.7468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 1.3888 -1.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 2.1270 -1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4546 0.7846 -2.2186 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 1.8414 0.9442 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 2.6075 0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4151 0.5449 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 1.2763 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7934 0.1377 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 2.0701 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 2.4162 -0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 1.1516 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 0.2707 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9095 -1.2075 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 2.4692 1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 0.2907 -1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9248 0.8391 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -0.3342 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 -0.8827 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 -1.1950 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 -1.6200 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5437 3.1281 2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 -2.9557 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5232 -3.5132 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0914 0.3057 3.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3592 -1.3207 -3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -3.5097 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3883 0.1336 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2621 0.8915 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 2.8924 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 3.1498 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7663 1.7401 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -0.2824 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 0.5868 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 1.5444 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 -0.9994 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 4.2013 2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 2.9733 3.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7372 2.7037 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2956 -3.4807 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9507 -4.5058 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 -0.0862 4.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 1.2790 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 0.3857 3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -2.0968 -3.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3043 -1.2801 -3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8884 -0.3854 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 -3.7687 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1462 -3.3613 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 -4.3366 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 29 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 16 2 0 0 0 0
8 11 1 0 0 0 0
8 18 2 0 0 0 0
9 13 2 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 36 1 0 0 0 0
17 24 2 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-8-(thiophen-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
4.2 InChl
InChI=1S/C21H23N5O3S/c1-13-24-20-15(10-16-6-5-7-30-16)12-23-26(20)21(25-13)22-11-14-8-17(27-2)19(29-4)18(9-14)28-3/h5-9,12H,10-11H2,1-4H3,(H,22,24,25)
4.3 InChlKey
WYMIHUISSZRTCE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C=NN2C(=N1)NCC3=CC(=C(C(=C3)OC)OC)OC)CC4=CC=CS4
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
