3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 0 0 0 0 0 0999 V2000
3.9948 1.9768 1.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 2.5430 -0.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4621 -3.7403 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2226 -0.2819 0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6576 -1.1760 -0.7876 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3448 -2.9249 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -1.4827 -0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6845 0.1729 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4393 -2.1732 0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8006 -1.5979 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 0.1270 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3191 -1.5866 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0786 0.1396 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -0.2945 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1061 -1.1620 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 1.1246 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9155 1.4937 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3799 0.8749 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 0.5290 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 -0.9090 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1913 -2.2017 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9505 -0.9311 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4386 -0.1691 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 2.8044 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8582 0.1918 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6609 2.1856 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 3.1504 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -2.5958 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6506 0.6529 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 -4.3473 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6148 1.7871 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3130 3.8892 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 3.9311 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 -1.8639 1.8328 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3459 -2.3757 0.1590 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0979 -0.5449 -1.6163 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1824 1.1367 -1.0807 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7001 -2.5977 0.7688 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7867 -0.9188 1.3168 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5300 0.9187 -0.4570 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2823 0.4052 -2.1308 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2622 -0.7549 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -0.8562 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5276 -2.1571 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6073 -0.4496 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 -0.8991 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 -0.4744 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4098 3.5661 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2919 1.0421 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5634 -0.0998 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 4.1744 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0139 -1.6596 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9518 0.9780 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2163 -0.1904 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9013 -4.8641 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 -4.6226 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1434 -4.5960 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3507 1.4807 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0785 2.6618 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1535 2.0854 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8580 4.2903 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 4.5123 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 3.5270 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 3.3116 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 4.9545 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 26 1 0 0 0 0
2 32 1 0 0 0 0
3 28 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 20 1 0 0 0 0
8 23 2 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 26 2 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
24 27 2 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
27 51 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
M ISO 8 34 2 35 2 36 2 37 2 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
5-[2-ethoxy-5-[2-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C24H32N6O3/c1-5-7-18-21-22(29(4)27-18)24(32)26-23(25-21)17-14-16(8-9-20(17)33-6-2)19(31)15-30-12-10-28(3)11-13-30/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,25,26,32)/i10D2,11D2,12D2,13D2
4.3 InChlKey
BEAXWKCHSPVXQB-BGKXKQMNSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCN(CC4)C)OCC)C
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])CC(=O)C2=CC(=C(C=C2)OCC)C3=NC4=C(C(=O)N3)N(N=C4CCC)C)([2H])[2H])[2H]
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
