3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.5601 0.1482 1.6586 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1390 2.1593 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0125 1.9946 -1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 0.7006 0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -0.9662 -0.4717 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0095 -0.0119 -0.5777 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 -3.3759 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0465 -4.4557 -0.3894 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0860 -3.2294 -0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0805 3.6285 -1.4468 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 0.3615 0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3803 -0.3005 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 -0.9665 2.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7368 0.0322 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 -0.5722 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7070 1.6152 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -2.2312 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1524 1.9234 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 -2.0950 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1338 -0.7056 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -0.0099 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 -3.2637 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6603 2.8727 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 -4.4380 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0669 0.3971 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 0.2570 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 1.0705 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 0.9302 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8253 1.3370 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0437 1.5983 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3151 0.2416 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8117 2.5558 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 -0.1578 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8513 2.1564 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1225 0.7996 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 1.2871 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -1.0026 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1548 0.4755 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 -1.1699 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8045 -1.9162 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6708 -0.4496 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9530 0.7904 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 -1.4982 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -0.0934 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2306 2.3423 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7370 0.9992 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7824 -5.4090 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -0.0538 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5874 -2.3568 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -4.1027 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7766 1.3948 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 1.1346 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7472 -0.5246 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6045 3.6138 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5693 -1.2139 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4495 2.9018 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9325 0.4887 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 2 0 0 0 0
3 29 1 0 0 0 0
3 30 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 20 2 0 0 0 0
7 17 2 0 0 0 0
7 24 1 0 0 0 0
8 22 1 0 0 0 0
8 24 2 0 0 0 0
9 22 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 23 3 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
4.2 InChl
InChI=1S/C25H22FN7O2/c26-20-13-18(35-17-6-2-1-3-7-17)8-9-19(20)23-22-24(28)29-15-30-25(22)33(31-23)14-16-5-4-12-32(16)21(34)10-11-27/h1-3,6-9,13,15-16H,4-5,10,12,14H2,(H2,28,29,30)/t16-/m1/s1
4.3 InChlKey
VUYGKRZKTBYNMP-MRXNPFEDSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)CC#N)CN2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N
4.5 lsomeric SMILES
C1C[C@@H](N(C1)C(=O)CC#N)CN2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)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
