3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
-5.8701 -3.0208 -0.2228 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.6119 -0.8766 -0.1381 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1537 3.2367 -0.7433 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 2.3009 2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 0.6043 -2.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 1.1607 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 2.6061 0.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 1.7559 -1.4452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -0.4389 0.7125 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3230 0.9722 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7310 -1.1793 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6871 -0.0207 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -1.0874 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 2.0221 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 1.0916 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 -0.2322 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9044 -0.8593 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0481 -1.9135 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 2.4871 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6717 -1.5253 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0103 0.8616 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1458 -1.4571 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -2.5113 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 -2.2832 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 -1.7248 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3897 0.6621 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9101 -0.6310 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 -0.3698 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -1.6414 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 -1.9242 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 3.2282 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4834 1.7548 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7685 -0.2181 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2685 -2.1019 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0384 -2.4035 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 1.8791 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9541 -1.2699 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 -3.1488 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 -2.7381 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 1.5237 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
3 19 2 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 10 1 0 0 0 0
6 12 2 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 23 2 0 0 0 0
18 34 1 0 0 0 0
20 25 1 0 0 0 0
20 35 1 0 0 0 0
21 26 2 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-bis(4-chlorophenyl)-8-sulfanylidene-1,7,9-triazaspiro[4.5]dec-1-ene-6,10-dione
4.2 InChl
InChI=1S/C19H13Cl2N3O2S/c20-12-5-1-10(2-6-12)14-9-15(11-3-7-13(21)8-4-11)24-19(14)16(25)22-18(27)23-17(19)26/h1-8,14H,9H2,(H2,22,23,25,26,27)
4.3 InChlKey
QEMQLCCYJLGAKB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(C2(C(=O)NC(=S)NC2=O)N=C1C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
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
