3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
1.9652 -1.0201 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 -1.0973 -0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5806 0.6291 0.7798 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9774 2.8730 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 3.3181 -1.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5431 -2.2213 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 0.2466 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 0.1653 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 1.0574 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -2.0901 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 -2.4464 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -3.5041 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 0.4865 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 -0.2587 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8609 2.4171 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 0.3008 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 -0.4563 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0143 -1.5463 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 1.9637 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3113 1.5950 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8595 -1.7506 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 -2.2907 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 0.1032 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 2.1352 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 1.3908 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 -1.8750 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -3.0176 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -1.2934 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 -2.4923 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6536 -1.6524 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 -3.3877 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 -3.6838 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -4.3889 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -3.4335 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 0.1407 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 1.5399 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4078 -1.9851 -2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 2.3622 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5047 2.2210 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -2.3507 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 -3.2928 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 3.0247 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2762 4.2960 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2349 -0.4607 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 3.1365 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 1.8117 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 8 2 0 0 0 0
3 7 2 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 19 2 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
5 43 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
4.3 InChlKey
GDQXJQSQYMMKRA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)N1C2=NC=NC(=C2C(=N1)CC3=CC=CC4=CC=CC=C43)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
