CAS号:451487-18-6-4H-Cyclopentapyrimidin-4-one, 2-[[(4-fluorophenyl)methyl]thio]-3,5,6,7-tetrahydro- - 2-((4-Fluorobenzyl)thio)-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one-科华智慧

1. 主信息

英文名:	2-((4-Fluorobenzyl)thio)-1,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
中文名:	4H-Cyclopentapyrimidin-4-one, 2-[[(4-fluorophenyl)methyl]thio]-3,5,6,7-tetrahydro-
CAS编号:	451487-18-6
化学分子式：	C₁₄H₁₃FN₂OS
化学分子量：	276.33 g/mol
SMILES：	C1CC2=C(C1)N=C(NC2=O)SCC3=CC=C(C=C3)F
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	100mg	98%	2080	-20℃	现货	-
科华智慧	250mg	98%	3200	-20℃	现货	-
科华智慧	1g	98%	6720	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 32 34 0 0 0 0 0 0 0999 V2000 0.3927 -2.8477 -0.5257 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 2.7252 -0.1393 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 0.9927 -2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.3500 0.7152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -0.7887 -1.5399 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 1.4780 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 1.5619 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 0.0919 1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 0.5097 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2824 -0.2954 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 0.2880 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.5487 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -2.3594 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -1.0018 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -0.8487 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 0.1041 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 0.4101 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 1.3630 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 1.5160 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 2.2540 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6669 1.6484 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 2.5562 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 1.3259 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 -0.6162 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 0.1478 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -1.0282 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 -3.1045 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -2.3915 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -1.7024 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8858 0.0008 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 0.5298 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 2.2240 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 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 10 2 0 0 0 0 9 11 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

4.2 InChl

InChI=1S/C14H13FN2OS/c15-10-6-4-9(5-7-10)8-19-14-16-12-3-1-2-11(12)13(18)17-14/h4-7H,1-3,8H2,(H,16,17,18)

4.3 InChlKey

KGKHGMLLRQLUFP-UHFFFAOYSA-N

4.4 Canonical SMILES

C1CC2=C(C1)N=C(NC2=O)SCC3=CC=C(C=C3)F

4.5 lsomeric SMILES

4.6 SDF文件

补充中

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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)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型