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
-7.6602 -1.7062 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 -1.8094 -1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 -1.4666 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 0.4595 0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0736 -0.3986 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5423 2.8385 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 4.1240 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5679 3.1012 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4659 -0.0771 0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4571 -0.8194 2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0398 -0.9823 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8433 -1.3788 2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 -2.2275 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 1.7668 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 1.7643 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5610 -1.2760 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 0.4021 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 2.9998 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 -0.1683 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5034 -0.4966 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 3.9756 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -0.3716 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 -0.5174 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3764 -0.7719 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4101 -0.9240 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8567 -1.0699 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 -1.2731 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0850 -1.2150 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 0.1741 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0655 -2.0053 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3217 0.7728 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1741 -1.4065 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3022 -0.0175 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 0.8121 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 -0.1420 3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7335 -1.6441 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -0.4547 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4071 -1.8673 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7941 -1.9769 3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5283 -0.5438 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4019 -2.5654 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -3.1210 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 0.3170 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 4.8955 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -0.1088 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 -0.3645 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9647 4.0190 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 2.2815 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1097 -1.5674 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3647 -0.1929 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0851 -1.0919 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 -1.3388 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 0.8126 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9707 -3.0876 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4241 1.8540 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9377 -2.0218 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1659 0.4486 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 17 2 0 0 0 0
6 14 2 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 21 2 0 0 0 0
8 18 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
4.3 InChlKey
XYFPWWZEPKGCCK-GOSISDBHSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
4.5 lsomeric SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)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
