3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
8.3033 1.8511 0.3666 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7148 0.2718 -2.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 -2.1330 1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -1.4006 -2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1880 3.2793 -0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 1.0864 0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8265 -2.1593 0.2782 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 -0.7288 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 -1.0820 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 -1.4748 -0.9350 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9370 -1.7575 -0.2638 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1220 -0.7810 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4776 -2.4340 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 -3.0967 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 -0.5106 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -1.7258 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7529 -0.0201 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 -0.9597 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 1.3003 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -0.6501 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3951 -0.2588 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 1.9906 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0261 0.0402 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4026 0.7341 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1466 1.3606 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -0.6077 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5948 1.3778 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7720 0.0361 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7795 1.0289 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 3.8624 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 2.1110 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4620 1.4500 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4873 -2.1947 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 -2.5410 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -0.3659 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 0.0766 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 -1.6814 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 -3.1773 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -3.9581 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -3.4467 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -0.6810 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0069 1.7757 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7824 -1.6860 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8669 -0.4524 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 1.8926 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 -1.3825 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6521 2.1624 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6857 -0.2503 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3240 4.8843 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 3.9401 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7863 3.3380 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 2.2603 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 1.8071 2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 3.0666 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4237 1.8196 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6663 1.9247 2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4245 0.3674 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 32 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 30 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 34 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 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(7S,8aR)-2-(3-methoxyphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
4.2 InChl
InChI=1S/C23H25N3O5S/c1-30-16-6-4-5-15(12-16)26-22(28)19-11-14(9-10-25(19)23(26)29)24-21(27)18-8-7-17(32-3)13-20(18)31-2/h4-8,12-14,19H,9-11H2,1-3H3,(H,24,27)/t14-,19+/m0/s1
4.3 InChlKey
ALTFAWYHTUTBCW-IFXJQAMLSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)N2C(=O)[C@H]3C[C@H](CCN3C2=O)NC(=O)C4=C(C=C(C=C4)SC)OC
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
