CAS号:1434643-33-0-ND630 intermediate standard ；CPD2027 - tert-Butyl 2-(6-bromo-5-methyl-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoate-科华智慧

1. 主信息

英文名:	tert-Butyl 2-(6-bromo-5-methyl-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl)-2-methylpropanoate
中文名:	ND630 intermediate standard ；CPD2027
CAS编号:	1434643-33-0
化学分子式：	C₁₅H₁₉BRN₂O₄S
化学分子量：	403.3 g/mol
SMILES：	CC1=C(SC2=C1C(=O)N(C(=O)N2)C(C)(C)C(=O)OC(C)(C)C)Br
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	5mg	98%	480	RT	现货	-
科华智慧	10mg	98%	800	RT	现货	-
科华智慧	25mg	98%	1440	RT	现货	-
科华智慧	50mg	98%	2400	RT	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 42 43 0 0 0 0 0 0 0999 V2000 5.6346 1.7024 0.1299 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -0.6541 1.2507 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 0.5842 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 0.3071 -1.2485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 0.6827 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -3.0131 1.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -1.1695 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -1.9054 1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 -1.3251 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 1.7771 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 -0.0621 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -1.5559 -2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -2.5087 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.0944 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 0.0083 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -2.0946 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 -0.8827 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 2.7750 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 1.4169 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 2.3360 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 0.9400 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.6961 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 2.0399 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 -2.3136 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -1.9193 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -0.6578 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -3.4901 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2929 -2.5783 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -2.3511 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -2.5135 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 3.7761 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 2.5491 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 2.8391 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 2.2261 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 0.5068 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 1.2566 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 3.2570 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 1.6036 3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 2.5472 2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 2.7013 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 2.6658 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 1.6297 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 5 14 2 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate

4.2 InChl

InChI=1S/C15H19BrN2O4S/c1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4/h1-6H3,(H,17,21)

4.3 InChlKey

APGNVOSIXZYEPK-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C(SC2=C1C(=O)N(C(=O)N2)C(C)(C)C(=O)OC(C)(C)C)Br

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