3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
3.3502 2.0078 -1.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2115 -0.1718 1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 1.0455 0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 -0.6330 1.2879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7000 -0.9565 1.5216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 0.1317 1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -2.7659 0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -3.9309 -0.9186 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 -3.0239 -1.5424 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5465 -0.1503 2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8233 -0.0148 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 0.0294 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -1.8084 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1047 1.1148 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0403 2.1306 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8432 -1.8135 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 -0.9468 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4387 -0.5927 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2554 -0.0027 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 2.4300 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7266 -0.0878 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 -1.9630 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 -2.9259 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 2.8882 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1890 -1.0208 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9657 -2.0000 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5764 1.0073 -2.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 3.4870 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 1.6355 -2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 3.9453 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8593 -0.3785 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 0.6928 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 4.2447 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 -3.7905 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 0.1117 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0862 1.1830 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2190 0.8924 -0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2097 0.7582 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -0.9241 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -2.7370 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3187 2.6957 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0989 -1.0699 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6923 -2.7936 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 1.0259 -2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 2.0014 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5140 0.7683 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0453 3.7323 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 2.1050 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8959 0.5935 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 1.5852 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3082 4.5406 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7742 -0.9875 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 0.9287 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 5.0690 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 -4.6127 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -2.2907 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5222 -3.8496 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 1.7910 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1870 1.2771 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9505 -0.7218 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 35 1 0 0 0 0
2 60 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 2 0 0 0 0
5 17 1 0 0 0 0
6 18 2 0 0 0 0
7 13 2 0 0 0 0
7 34 1 0 0 0 0
8 23 1 0 0 0 0
8 34 2 0 0 0 0
9 23 1 0 0 0 0
9 56 1 0 0 0 0
9 57 1 0 0 0 0
10 11 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
15 20 1 0 0 0 0
15 24 2 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 31 2 0 0 0 0
21 32 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
24 30 1 0 0 0 0
24 41 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 33 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 33 2 0 0 0 0
30 51 1 0 0 0 0
31 35 1 0 0 0 0
31 52 1 0 0 0 0
32 36 2 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
35 37 2 0 0 0 0
36 37 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
4.2 InChl
InChI=1S/C28H23N7O2/c1-16-7-3-4-12-21(16)35-22(32-20-11-5-8-17(2)23(20)28(35)37)14-34-27-24(26(29)30-15-31-27)25(33-34)18-9-6-10-19(36)13-18/h3-13,15,36H,14H2,1-2H3,(H2,29,30,31)
4.3 InChlKey
WFSLJOPRIJSOJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C5=NC=NC(=C5C(=N4)C6=CC(=CC=C6)O)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
