3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
1.8776 -6.5526 1.2247 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 -0.8940 2.2758 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2670 3.0477 1.9509 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -1.5746 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 -2.3200 0.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8756 -0.2654 0.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 1.2569 -0.9193 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 0.5586 -0.9412 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 3.3657 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 4.6685 1.0372 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 3.9014 1.2946 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 0.6761 -1.5705 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1175 -0.5952 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 2.4592 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 -0.7699 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9752 2.5550 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 0.4654 -3.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5674 1.3544 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -2.0914 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5476 -3.1144 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -2.7995 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 0.9371 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 0.2858 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3361 3.7109 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7274 -4.3830 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 -3.7524 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 0.2099 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 1.2593 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 1.1791 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2668 0.4038 -1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 4.4396 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -5.3348 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5274 -5.0201 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6253 -0.1948 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 0.8544 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 0.1275 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 2.1902 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 1.4151 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 2.3083 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -1.1147 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6136 -0.4145 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8326 -2.4389 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 1.4704 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7096 -0.2643 -3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4248 0.1145 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 1.4053 -3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 -4.6468 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 -3.5145 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -0.0497 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6244 1.8276 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 1.1013 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2796 -0.2845 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5696 5.2259 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -5.7629 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9509 1.1233 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 3.2059 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8675 4.7565 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9714 1.5072 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9718 3.0958 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6928 -1.3394 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3058 0.5326 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0684 -1.0393 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3788 -0.1697 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9630 -2.9246 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2644 -3.1194 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5624 -2.2837 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 34 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 19 2 0 0 0 0
6 36 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 18 2 0 0 0 0
9 14 2 0 0 0 0
9 31 1 0 0 0 0
10 24 1 0 0 0 0
10 31 2 0 0 0 0
11 24 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
25 32 2 0 0 0 0
25 47 1 0 0 0 0
26 33 2 0 0 0 0
26 48 1 0 0 0 0
27 34 1 0 0 0 0
27 49 1 0 0 0 0
28 35 2 0 0 0 0
28 50 1 0 0 0 0
29 37 1 0 0 0 0
29 51 1 0 0 0 0
30 38 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
33 54 1 0 0 0 0
34 36 2 0 0 0 0
35 36 1 0 0 0 0
35 55 1 0 0 0 0
37 39 2 0 0 0 0
38 39 1 0 0 0 0
38 58 1 0 0 0 0
39 59 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 60 1 0 0 0 0
41 61 1 0 0 0 0
41 62 1 0 0 0 0
41 63 1 0 0 0 0
42 64 1 0 0 0 0
42 65 1 0 0 0 0
42 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
4.2 InChl
InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m1/s1
4.3 InChlKey
IUVCFHHAEHNCFT-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)C4=C(C(=O)C5=C(O4)C=CC(=C5)F)C6=CC(=CC=C6)F)F
4.5 lsomeric SMILES
C[C@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N
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
