3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-7.7398 1.9822 -1.5551 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4956 1.9582 1.6168 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7325 1.8187 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2712 -2.1773 1.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -1.6995 -1.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -1.0411 0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4528 -0.0812 0.5609 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -0.4664 -0.5374 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 -0.0034 -0.1262 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1504 0.1629 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6864 -1.1271 -1.1255 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4973 -0.1568 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -2.3689 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 -2.0038 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5430 0.7523 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 -1.1992 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 0.1563 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1498 -0.8092 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 0.8567 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 -0.3107 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8973 1.0885 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9511 -0.0789 1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 0.6206 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4520 -0.0326 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1655 0.8545 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -0.9480 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5596 0.8254 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4890 -0.9772 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4202 0.9308 -2.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2213 -0.0905 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9312 3.5647 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5347 0.8151 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -1.4622 -2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1766 0.7712 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2376 -0.6189 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4184 -2.9605 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 -3.0077 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 -1.5426 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7867 -2.8970 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6693 0.2301 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9877 1.2051 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0944 -0.8311 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 0.6911 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5054 -0.4367 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6801 0.7928 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6380 1.5590 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 -1.6651 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0056 -1.6898 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9758 1.3218 -3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 0.9278 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7517 -0.0930 -2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3073 -0.1281 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8732 3.7196 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5080 4.3593 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0853 3.6256 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 29 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 40 1 0 0 0 0
9 18 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 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
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(7S,8aS)-2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-(3-methylsulfanylphenyl)urea
4.2 InChl
InChI=1S/C22H24N4O3S2/c1-30-17-7-3-5-14(11-17)23-21(28)24-15-9-10-25-19(12-15)20(27)26(22(25)29)16-6-4-8-18(13-16)31-2/h3-8,11,13,15,19H,9-10,12H2,1-2H3,(H2,23,24,28)/t15-,19-/m0/s1
4.3 InChlKey
IYRYRUVNMCTFEH-KXBFYZLASA-N
4.4 Canonical SMILES
CSC1=CC=CC(=C1)NC(=O)N[C@H]2CCN3[C@@H](C2)C(=O)N(C3=O)C4=CC(=CC=C4)SC
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
