3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
4.3925 1.3137 -2.0231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 0.5825 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 1.2000 0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 -2.0401 -0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 -0.1352 0.5227 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8597 -4.4079 -1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -3.6571 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0983 0.4052 -0.2451 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0282 0.6721 -1.6110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -0.2562 0.3961 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2583 -0.5392 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 0.7378 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1452 1.8312 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.7880 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6377 -2.1928 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6900 1.8497 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 -1.0037 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8194 -3.0677 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0546 -3.4415 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2371 -0.6589 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2294 -4.1995 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 3.2707 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -0.0521 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8730 -0.9286 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2862 0.2846 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -0.5920 1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 0.0147 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 4.4507 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3217 0.3654 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 5.8877 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4800 0.6891 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1869 0.9685 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5438 1.2481 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3494 0.9487 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1439 1.2400 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3193 -0.6980 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 -1.4303 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3456 -0.6685 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 0.7249 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 0.8692 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 2.7036 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1904 2.1533 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8932 -2.9385 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 -5.0319 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4597 0.1725 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -1.4020 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.9632 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -4.5413 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7822 0.7898 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 -0.8161 2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4932 6.2862 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4013 6.0993 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 6.4251 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 0.1682 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7940 0.9936 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1343 1.4721 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7692 0.9297 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2000 1.4550 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 29 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 14 2 0 0 0 0
5 17 1 0 0 0 0
6 19 2 0 0 0 0
6 21 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 29 1 0 0 0 0
8 31 1 0 0 0 0
8 54 1 0 0 0 0
9 31 1 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 12 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
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 44 1 0 0 0 0
22 28 3 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 55 1 0 0 0 0
33 35 2 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
35 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
4.2 InChl
InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
4.3 InChlKey
WDENQIQQYWYTPO-IBGZPJMESA-N
4.4 Canonical SMILES
CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5
4.5 lsomeric SMILES
CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5
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
