3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-3.8703 0.9025 0.8592 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -2.7006 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0094 -1.0746 0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 1.1876 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8423 -0.9829 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 -2.2526 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 -1.2743 -1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 0.1483 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -0.5314 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -2.8087 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 -1.8758 -1.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 -3.0987 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 1.5325 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 0.7631 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9984 1.8312 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -1.5485 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 2.5365 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 3.1494 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2390 0.2950 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9503 3.8360 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 4.1423 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -2.0733 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7566 -2.3018 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0559 1.8266 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 -2.1129 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4211 2.4847 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4665 -3.0706 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0184 -2.0362 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 -0.3604 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -1.9771 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 -0.0194 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7407 0.1372 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 -2.1112 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6835 -3.7341 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6508 -2.1592 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3301 -1.1236 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8379 -3.4458 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 -3.9160 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 2.3098 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 3.4271 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 4.6080 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 5.1546 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -3.0175 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -1.7520 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 -2.6538 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 2.5985 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9318 1.1476 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5117 -2.3010 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7176 -1.7752 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2268 1.7432 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 3.1934 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5224 3.0414 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 16 2 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylsulfanyl-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
4.2 InChl
InChI=1S/C22H26N2OS/c1-3-14-24-20(25)18-19(23-21(24)26-4-2)17-11-7-6-10-16(17)15-22(18)12-8-5-9-13-22/h3,6-7,10-11H,1,4-5,8-9,12-15H2,2H3
4.3 InChlKey
MKWLCZYAOSMEBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCSC1=NC2=C(C(=O)N1CC=C)C3(CCCCC3)CC4=CC=CC=C42
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
