CAS号:87531-10-0-Uridine, 5-(2-bromoethenyl)-2'-deoxy-, 3',5'-bis(4-chlorobenzoate), (E)- - (2R,3S,5R)-5-(5-((E)-2-bromovinyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate-科华智慧

1. 主信息

英文名:	(2R,3S,5R)-5-(5-((E)-2-bromovinyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(((4-chlorobenzoyl)oxy)methyl)tetrahydrofuran-3-yl 4-chlorobenzoate
中文名:	Uridine, 5-(2-bromoethenyl)-2'-deoxy-, 3',5'-bis(4-chlorobenzoate), (E)-
CAS编号:	87531-10-0
化学分子式：	C₂₅H₁₉BRCl₂N₂O₇
化学分子量：	610.2 g/mol
SMILES：	C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
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%	1616	-20℃	现货	-
科华智慧	250mg	98%	2712	-20℃	现货	-
科华智慧	500mg	98%	3520	-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 56 59 0 1 0 0 0 0 0999 V2000 -5.9926 -0.8200 -0.7562 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 1.3498 1.8979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2474 4.6324 2.5215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 -0.4712 0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 -0.0910 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 1.4781 -0.6191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 -4.4544 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 1.6739 -2.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -5.3659 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 1.7153 -2.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 -2.7337 0.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -4.8903 0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -0.2927 -1.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7880 0.4409 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4744 -1.7423 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -1.7847 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3988 0.8121 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -2.3535 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -4.0486 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 0.9302 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -3.1595 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -4.5652 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.0337 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 1.8794 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 -2.7024 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 2.5615 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1164 2.0174 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 0.1479 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 -1.4373 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3162 2.1152 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6571 0.2455 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 3.0519 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 2.7115 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5866 1.2291 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 3.6924 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 3.3521 1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 3.8424 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -0.0026 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 1.3300 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -2.4463 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -1.9931 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -2.0050 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 1.4941 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -0.0646 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -1.3360 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -5.8429 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 -3.4424 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 2.7172 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7616 -0.6321 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -0.6546 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0311 2.8866 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 -0.4514 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 2.9441 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 2.3439 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 4.0689 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 3.4618 2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 34 1 0 0 0 0 3 37 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 22 2 0 0 0 0 10 24 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 34 2 0 0 0 0 30 51 1 0 0 0 0 31 34 1 0 0 0 0 31 52 1 0 0 0 0 32 35 1 0 0 0 0 32 53 1 0 0 0 0 33 36 2 0 0 0 0 33 54 1 0 0 0 0 35 37 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate

4.2 InChl

InChI=1S/C25H19BrCl2N2O7/c26-10-9-16-12-30(25(34)29-22(16)31)21-11-19(37-24(33)15-3-7-18(28)8-4-15)20(36-21)13-35-23(32)14-1-5-17(27)6-2-14/h1-10,12,19-21H,11,13H2,(H,29,31,34)/b10-9+/t19-,20+,21+/m0/s1

4.3 InChlKey

ODZHXZBXXUFBMH-JQTKOYJDSA-N

4.4 Canonical SMILES

C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl

4.5 lsomeric SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl

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