3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
3.7136 0.1617 0.6179 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 2.9556 -1.2829 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 1.4585 1.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6455 -0.9360 0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 -3.5566 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 -0.3644 1.0995 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.6992 -1.8768 -0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 -2.3485 1.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2217 -0.2391 0.7491 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.2113 -1.1407 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 -1.8813 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 0.6330 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -2.8417 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5329 -0.4849 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 0.4177 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -2.3736 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 0.3982 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 -0.0656 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 -1.3632 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 1.8475 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 0.3990 -1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 2.4703 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 0.5819 -3.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 3.8757 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9197 4.2736 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5732 -3.1580 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -0.6963 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3663 -0.7377 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 -1.3624 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9925 -2.1239 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -2.4407 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 1.2158 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 1.3243 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 -3.1280 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -3.7464 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 -0.4146 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8936 1.3510 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 0.6542 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7691 -1.7134 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2490 -0.5429 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3657 1.2006 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 1.9518 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 1.5320 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3973 0.5815 -3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 -0.2280 -3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6830 4.5601 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 5.2752 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 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 15 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-11-propylsulfonyl-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C18H22N2O3S2/c1-2-8-25(22,23)19-10-13-9-14(12-19)18-15(16-4-3-7-24-16)5-6-17(21)20(18)11-13/h3-7,13-14H,2,8-12H2,1H3/t13-,14-/m1/s1
4.3 InChlKey
YSXOLAPMLLWJDQ-ZIAGYGMSSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)N1C[C@H]2C[C@H](C1)C3=C(C=CC(=O)N3C2)C4=CC=CS4
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
