3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 0 0 0 0 0 0999 V2000
-3.8589 -1.8436 0.0669 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 2.3138 0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 -0.2983 -0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9158 4.3529 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -4.4556 0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1706 -4.7377 0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 0.8488 -0.1705 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 1.0938 1.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 2.5969 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8409 1.9032 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6185 1.7074 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 3.9735 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3223 0.4740 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 0.2651 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 3.0223 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6090 4.9160 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 -1.6859 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -2.2444 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -2.5106 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -1.4418 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2306 -3.6223 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0504 -3.8766 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -0.9651 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8539 -1.1534 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -0.1874 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 0.0850 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 -0.3804 -1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 0.4619 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6061 1.3886 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 2.4681 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2293 1.8708 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6092 1.6847 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2790 2.1332 -2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 4.2887 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1255 3.9821 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6817 0.0174 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 0.4828 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1245 0.2813 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -0.3257 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 4.9162 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 5.9393 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7008 4.8637 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 -4.1230 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5393 -1.1896 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 -1.5268 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 -0.1569 -2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0183 -4.3713 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9841 -5.7296 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 0.4999 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 2.0446 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4077 1.9575 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0293 0.5564 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 42 1 0 0 0 0
5 21 1 0 0 0 0
5 22 2 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 28 2 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 15 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 46 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[2-amino-3-chloro-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
4.2 InChl
InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29)
4.3 InChlKey
VPJXPDLMACOGIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)C3=CN=C(C(=C3N4CCC5(CCNC5=O)CC4)Cl)N)C=N1
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
