3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
4.3624 -3.4372 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4882 3.4477 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2430 1.3152 0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.7933 0.9281 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 1.5055 -1.3710 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 0.5210 -0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 -1.7807 0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3375 0.1554 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 -0.7323 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.4266 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -0.1227 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 -1.0800 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6223 -1.9912 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 1.6724 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 -2.3432 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 -3.1829 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 2.2584 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 1.7994 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2360 1.2248 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 1.9152 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6712 0.9618 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 -0.0762 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -0.4731 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0752 0.4779 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 -2.1031 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5741 -1.1522 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3818 0.3641 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3069 0.4499 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -0.5201 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6388 -0.2573 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9055 -1.2557 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5955 -0.2525 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -1.8170 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6905 -2.2357 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9939 1.9202 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 2.5491 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0322 -2.1927 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4897 -2.6221 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0859 -4.0789 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8069 -3.0286 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7290 1.1031 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 2.3512 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 0.6482 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7353 0.6151 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 -0.9694 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8942 1.5312 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7751 -3.1535 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5881 -1.4121 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 19 2 0 0 0 0
4 21 1 0 0 0 0
5 20 1 0 0 0 0
5 21 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(pyrazin-2-ylmethylamino)pyrimidin-5-yl]methanone
4.2 InChl
InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
4.3 InChlKey
VGRLXWFIXGZRMS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC12CCOCC2)C(=O)C3=CN=C(N=C3)NCC4=NC=CN=C4
4.5 lsomeric SMILES
-
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
