3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-3.4378 -3.8531 1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3683 1.4674 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -2.9898 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9897 -2.1714 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9326 0.9185 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 0.2265 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 3.1961 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 4.7659 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 4.0743 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2511 0.1804 0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8196 -0.2538 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 -1.1481 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 -1.6328 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7607 2.2603 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -3.4561 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3948 2.4616 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8455 1.1717 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -4.3992 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 3.7706 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 4.4217 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 0.7687 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -5.6526 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 0.4286 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 0.0238 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3738 -1.3015 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0486 0.9543 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3862 0.5595 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7114 -1.6963 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7177 -0.7658 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7142 0.9954 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4211 -3.3251 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9015 0.9014 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 0.4368 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 -0.3464 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4382 -1.1961 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1804 -1.3618 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 -2.2808 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 -1.5695 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5253 -4.0903 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8874 5.2426 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1119 3.3500 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 5.0383 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -6.3549 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 -6.0256 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5959 -2.0343 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7996 1.9903 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7530 -1.0716 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3605 1.8504 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9910 0.6448 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9024 0.2451 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4921 -4.3920 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8743 -3.1901 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9632 -2.7904 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 27 1 0 0 0 0
2 30 1 0 0 0 0
3 28 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 17 2 0 0 0 0
7 14 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 20 2 0 0 0 0
9 19 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 3 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
4.3 InChlKey
KEIPNCCJPRMIAX-HNNXBMFYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)C4CCN(C4)C(=O)C=C)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1)C#CC2=NN(C3=NC=NC(=C23)N)[C@H]4CCN(C4)C(=O)C=C)OC
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
