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
3.0484 0.3305 0.6650 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -3.2366 0.3851 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6249 1.2992 0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8950 1.1288 -0.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -3.7161 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -1.9582 -0.5158 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 0.2969 -0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7285 2.1860 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8631 2.1288 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5805 2.8199 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9652 0.9516 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 0.7360 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5197 -0.5432 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 1.7352 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6366 0.7748 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9289 -0.2258 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8096 2.0454 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -0.2060 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 0.3730 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 -0.5988 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 0.7853 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3592 -0.1555 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9735 -0.9851 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6889 -1.5186 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 -1.9368 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -2.5107 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8368 2.8469 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7306 2.7474 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0853 1.1864 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9420 2.3386 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5878 3.9016 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9967 0.2706 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4368 0.4608 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5570 1.2174 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 -1.0841 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 -1.2220 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 2.6704 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4698 1.3341 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8251 0.3187 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5186 -1.1481 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 0.1720 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7557 2.5924 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 2.7198 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 0.6231 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 -1.0451 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4094 0.3104 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1267 1.8476 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 -1.3461 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3741 -2.5988 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 26 2 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
6 49 1 0 0 0 0
7 20 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(cyclopropylmethoxy)-5-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
4.2 InChl
InChI=1S/C19H23FN2O3S/c20-15-7-13(25-9-11-1-2-11)8-16-18(15)19(24)22-17(21-16)10-26-14-5-3-12(23)4-6-14/h7-8,11-12,14,23H,1-6,9-10H2,(H,21,22,24)
4.3 InChlKey
NKZDEFKPZSLQRF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1COC2=CC3=C(C(=C2)F)C(=O)NC(=N3)CSC4CCC(CC4)O
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
