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
-5.5859 0.1074 -1.8945 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 -3.0090 -1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -2.8467 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 0.1416 -0.0648 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.0981 -0.3827 0.7386 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -2.1650 0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 0.2787 2.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 -0.6228 1.9258 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7871 1.1852 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5038 0.7451 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1654 -0.8380 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 2.0773 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5590 1.8677 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 2.5350 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 -2.1550 -0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7011 -1.0669 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -2.9238 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2921 -0.5166 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 -0.5266 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 2.2915 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8146 3.5904 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2628 3.3495 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 3.9966 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7457 -0.4563 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -2.1900 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 -1.2861 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5973 -1.3301 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 0.1496 2.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4877 1.7883 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3581 0.7417 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 -0.0197 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2419 1.1473 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -1.0863 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -0.4315 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 2.9473 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1741 1.5242 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 -1.9720 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6633 -2.1555 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3774 -3.8612 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -3.2022 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1067 -1.2734 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4892 0.2266 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5238 0.2045 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8350 -1.2889 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 1.7982 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 4.1000 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 0.2322 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 3.6689 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 4.8177 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 -1.5772 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9938 -2.5389 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 -1.8786 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7033 0.7300 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 51 1 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 47 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
6 50 1 0 0 0 0
7 24 2 0 0 0 0
7 28 1 0 0 0 0
8 27 1 0 0 0 0
8 28 2 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
14 21 2 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
4.2 InChl
InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1
4.3 InChlKey
ZKXZLIFRWWKZRY-KRWDZBQOSA-N
4.4 Canonical SMILES
C1CN(CC2=CC=CC=C21)CC(CNC(=O)C3=CC(=NC=N3)NC4COC4)O
4.5 lsomeric SMILES
C1CN(CC2=CC=CC=C21)C[C@H](CNC(=O)C3=CC(=NC=N3)NC4COC4)O
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
