3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
2.3215 2.3802 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8173 -1.0484 1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 0.0961 -0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 1.2622 -0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 -1.8175 0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 0.6607 -1.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 0.6380 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6642 -1.6549 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 1.8771 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5654 -3.7195 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4200 1.1859 0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3963 2.0626 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8416 -0.6775 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1697 0.2445 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 0.6153 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.4765 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0084 1.4930 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 0.3139 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 -0.3351 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 1.6732 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 -2.3163 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1762 0.2175 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8482 0.4562 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9988 -0.6195 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 0.6292 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 -1.0449 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -1.0760 -2.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8008 0.2036 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6234 -0.6334 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1646 -0.5896 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 1.8455 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 2.6043 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 2.8163 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -1.3167 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -1.3342 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9633 -0.3692 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 0.7803 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -0.0335 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 0.0228 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 1.4231 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6871 0.3140 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 2.5325 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1414 1.0168 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3713 0.8366 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0748 -0.6034 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 1.2515 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4638 -4.1537 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 -4.2711 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -1.6974 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 -1.6544 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 -1.7222 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -0.2194 -3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 0.5546 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1444 -1.0144 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4618 -0.9569 3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2730 0.5000 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 29 1 0 0 0 0
2 30 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 12 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 21 2 0 0 0 0
9 20 2 0 0 0 0
10 21 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 42 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-4-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
4.2 InChl
InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-16(12)23-20(29)27-7-8-28(13(2)11-27)18-15-10-22-26(3)17(15)24-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,23,29)(H2,21,24,25)/t13-/m0/s1
4.3 InChlKey
WRONAJQPZWDYAR-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
4.5 lsomeric SMILES
C[C@H]1CN(CCN1C2=NC(=NC3=C2C=NN3C)N)C(=O)NC4=C(C=C(C=C4)OC)C
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
