3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.3214 -1.2566 1.4514 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8824 0.8682 0.5370 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 -3.1910 -0.3191 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5388 -2.8041 0.8639 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 -2.5214 -1.2917 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4004 3.1571 -0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2724 -2.6990 -1.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 0.8104 0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2117 1.0236 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1095 -1.3739 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8721 -0.3881 0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8182 2.2415 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6656 2.8913 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 3.3231 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 4.1444 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 2.2492 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1623 0.1591 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 0.1540 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6086 0.7166 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5245 0.8387 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -1.1686 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0309 -0.6034 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 1.7389 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 0.2003 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 -1.8071 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8119 -1.1226 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 -0.9021 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 1.4404 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3315 0.1199 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8116 -2.3284 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0949 -1.7924 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7350 -0.1607 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4230 -1.9573 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 3.0656 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 2.4225 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 3.0325 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 3.8191 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 4.5536 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 4.9509 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5442 1.8602 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5180 -1.7146 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3386 -1.4016 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 2.7723 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -2.8345 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6256 2.2470 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9168 -0.6678 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 -2.1268 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3819 -2.9115 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 -1.2781 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 24 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 30 1 0 0 0 0
6 16 2 0 0 0 0
7 31 2 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 31 1 0 0 0 0
10 33 1 0 0 0 0
10 46 1 0 0 0 0
11 32 3 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 32 1 0 0 0 0
33 47 1 0 0 0 0
33 48 1 0 0 0 0
33 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluoro-N-methylbenzamide
4.2 InChl
InChI=1S/C22H16F4N4O2S/c1-28-18(31)15-6-5-14(10-17(15)23)30-20(33)29(19(32)21(30)7-2-8-21)13-4-3-12(11-27)16(9-13)22(24,25)26/h3-6,9-10H,2,7-8H2,1H3,(H,28,31)
4.3 InChlKey
JPQFGMYHKSKKGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F
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
