3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
3.3473 -1.1615 0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 2.2920 -0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1428 -2.2700 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7565 4.6249 -0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 0.7320 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.0290 -0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 -2.5054 0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 -1.6199 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1152 -0.5810 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -1.2787 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 2.6859 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 4.2056 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5100 0.9401 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -2.2123 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -2.7785 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -0.4980 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6130 -1.0530 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -1.1103 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3387 -2.0977 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2781 -3.2571 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6713 -3.1999 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 4.5598 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8565 5.9801 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.7817 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 -1.1137 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3056 0.1374 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8305 -2.0573 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 1.4457 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 -0.4498 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 0.8299 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7479 2.2607 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 2.2917 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 4.6616 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8186 4.5393 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8442 2.9843 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 -3.2152 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6836 -3.8119 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -0.3033 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 -4.1208 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 -4.0222 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8917 5.1995 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 4.8801 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 3.5377 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 6.2856 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 6.7145 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 6.0212 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 1.2845 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6501 -2.1058 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 0.8729 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9531 -0.1596 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 0.6451 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2519 -1.9952 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1718 -1.2012 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2440 -2.9580 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 2.4371 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8016 -0.9283 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 1.3458 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
2 35 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 15 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 37 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-N-[2-(dimethylamino)ethyl]-4-N-(3,4-dimethylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
4.2 InChl
InChI=1S/C23H27N7/c1-16-10-11-18(14-17(16)2)26-21-20-15-25-30(19-8-6-5-7-9-19)22(20)28-23(27-21)24-12-13-29(3)4/h5-11,14-15H,12-13H2,1-4H3,(H2,24,26,27,28)
4.3 InChlKey
UPAZOMJFUXPAJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC2=C3C=NN(C3=NC(=N2)NCCN(C)C)C4=CC=CC=C4)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
