3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
5.7167 -1.0970 -0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8823 -2.3756 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3674 3.1509 1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 -2.3884 1.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2521 2.6565 1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 1.2627 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 1.9643 -0.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -0.4572 -0.4457 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 0.9758 -1.5430 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -1.1694 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8360 0.0329 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3241 -1.1831 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4904 1.3425 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 0.1513 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 -2.1139 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8065 -3.1528 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2042 2.2255 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 2.0996 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 3.2160 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 3.1958 -0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 0.4849 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 1.7824 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0839 -1.5858 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4514 -0.1741 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 -1.3202 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 -0.0199 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3737 -2.9048 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1999 -1.2659 -2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -3.3330 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 -0.1077 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8569 0.0951 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -1.9839 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5586 -1.4097 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 1.5626 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 2.1681 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9963 0.1103 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 0.3350 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3898 -1.6810 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1689 -2.4856 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2386 -3.7460 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3752 -3.8225 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 1.1272 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 2.1484 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 4.1913 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 3.1549 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 3.3558 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0180 4.0259 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9908 0.4820 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 -3.4637 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1267 -1.5311 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 -0.9288 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7871 -2.1455 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -4.2675 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
3 17 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 22 2 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 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
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
4.2 InChl
InChI=1S/C20H24N4O5/c1-14-21-23(19(26)16-13-17-15(24(14)16)4-10-27-17)7-2-3-18(25)22-8-5-20(6-9-22)28-11-12-29-20/h4,10,13H,2-3,5-9,11-12H2,1H3
4.3 InChlKey
OKCFVZKIUUHKTB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN(C(=O)C2=CC3=C(N12)C=CO3)CCCC(=O)N4CCC5(CC4)OCCO5
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
