3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-0.6862 0.1447 1.1971 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0814 -0.0502 -0.0463 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 3.3348 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -3.9984 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 -2.2223 -1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9552 -0.5174 0.6885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 1.7453 0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3893 -1.0092 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 -0.1291 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 -0.1278 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8763 1.3181 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4795 1.1297 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 2.1698 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9835 0.4954 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 -1.8927 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2169 -2.6907 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 0.6269 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.4458 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 1.4905 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5632 -0.7641 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 1.3223 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9462 -0.9322 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7533 0.1109 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 -1.9335 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 -1.2588 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 -0.2736 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 -0.3956 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9404 1.8882 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4736 1.8176 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -2.3587 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9609 -1.9444 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 0.0363 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 1.6750 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3571 2.4381 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -1.5836 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 -4.5099 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 2.1341 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 -1.8753 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 23 1 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 16 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetic acid
4.2 InChl
InChI=1S/C16H15FN2O3S/c17-11-6-4-10(5-7-11)9-23-16-18-15(22)12-2-1-3-13(12)19(16)8-14(20)21/h4-7H,1-3,8-9H2,(H,20,21)
4.3 InChlKey
DJGRXBDYBUKPOC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C1)N(C(=NC2=O)SCC3=CC=C(C=C3)F)CC(=O)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
