3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-4.5716 2.0789 2.7320 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 -5.3460 -0.0964 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6581 4.2154 -1.6474 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8935 -1.5058 -0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 0.8059 1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1792 0.1346 0.7995 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3023 1.1790 0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 1.7985 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -0.5624 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 1.7119 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4123 -0.7431 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 0.3073 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 0.9403 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -0.0048 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 0.0152 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 -1.4138 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3518 1.1352 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 -0.6818 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0102 1.0776 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 -0.5123 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6424 -1.9693 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1806 1.5529 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5549 -2.1330 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2703 1.7161 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8072 0.4159 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -3.3085 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 2.6021 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9341 -3.4724 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0555 2.7655 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5061 -1.2746 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1324 0.5926 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -4.0602 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 3.2086 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8299 -1.0991 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6421 -0.1666 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 2.8086 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 1.6652 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -0.8167 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 -1.3064 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 1.9848 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4111 2.4780 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 -1.7760 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -0.6313 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9057 0.7440 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 1.9732 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 0.1319 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5350 -1.0504 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 -1.3937 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4528 1.0889 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 -1.6856 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 1.3796 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9254 1.8476 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 -3.7665 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 2.9474 -3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 -4.0578 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7854 3.2377 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8929 -2.0071 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7748 1.3163 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2280 -1.6901 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6718 -0.0318 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 32 1 0 0 0 0
3 33 1 0 0 0 0
4 18 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
7 52 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 22 2 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
20 25 1 0 0 0 0
20 30 2 0 0 0 0
21 26 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 28 2 0 0 0 0
23 50 1 0 0 0 0
24 29 2 0 0 0 0
24 51 1 0 0 0 0
25 31 2 0 0 0 0
26 32 2 0 0 0 0
26 53 1 0 0 0 0
27 33 2 0 0 0 0
27 54 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 57 1 0 0 0 0
31 35 1 0 0 0 0
31 58 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
4.2 InChl
InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
4.3 InChlKey
ZCNBZFRECRPCKU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5NC4=S
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
