3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 0 0 0 0 0 0999 V2000
-2.2720 -3.6385 -0.2954 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 -0.0698 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 0.0822 -0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 -0.9936 -0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 2.1805 0.5995 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6036 -4.4257 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 1.3949 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9249 0.7503 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5994 1.0307 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5746 2.9305 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -0.7390 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -0.4687 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 1.0337 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7113 3.3294 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -2.1396 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 -2.0189 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5767 -3.4021 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -0.7383 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1278 -3.1823 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2615 -4.5035 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8212 -0.1374 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 1.1425 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 1.2286 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 2.2361 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 2.3377 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 3.3664 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4024 3.4137 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 0.8828 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0003 1.2702 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6350 1.5495 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 1.3719 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 3.1853 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 3.4597 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 -1.2772 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 -1.0639 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 -0.6281 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2434 -1.0038 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 3.4911 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2553 4.2089 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5405 2.1973 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2081 -3.1602 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -5.5164 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 -0.5637 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4165 2.2138 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 2.3670 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 4.2190 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5041 4.3039 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 40 1 0 0 0 0
6 19 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[3-(1-benzofuran-2-yl)-5-chloropyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
4.2 InChl
InChI=1S/C21H20ClN3O2/c22-16-13-23-12-15(18-11-14-3-1-2-4-17(14)27-18)19(16)25-9-6-21(7-10-25)5-8-24-20(21)26/h1-4,11-13H,5-10H2,(H,24,26)
4.3 InChlKey
ILMHDRGZABQLEW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNC(=O)C12CCN(CC2)C3=C(C=NC=C3C4=CC5=CC=CC=C5O4)Cl
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
