CAS号:80370-57-6-头孢噻呋 - Ceftiofur-科华智慧

1. 主信息

英文名:	Ceftiofur
中文名:	头孢噻呋
CAS编号:	80370-57-6
化学分子式：	C₁₉H₁₇N₅O₇S₃
化学分子量：	523.6 g/mol
SMILES：	CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	ceftiofur ceftiofur hydrochloride ceftiofur sodium Naxcel U 64279A

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	97%	2160	-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 51 54 0 1 0 0 0 0 0999 V2000 0.3956 1.3385 -2.2249 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 -0.0810 -0.4943 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -3.6997 1.4062 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 2.1627 2.2311 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 3.1750 2.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.0032 2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 1.2665 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 0.8458 -1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2146 1.0428 -0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 -1.3251 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 2.2590 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 1.1650 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -0.4749 -0.9752 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -2.9930 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4827 -5.3254 0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 2.5893 -0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1454 2.3756 -0.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2498 2.2734 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 2.0417 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 1.8283 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 1.7118 -2.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 1.6608 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 1.9840 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 0.7446 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -0.5265 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -1.8415 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 -0.0195 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -1.3096 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 -2.0230 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 -4.0333 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 -2.5789 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 -3.4289 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0420 -2.6185 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 0.8107 -2.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 3.6264 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 3.2649 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 2.6444 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 0.9041 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 0.6004 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 2.2396 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 2.0451 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 3.1810 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -1.2860 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -2.8794 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9521 -4.4983 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1071 -2.7981 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 1.8381 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 0.2763 -3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9112 0.3317 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9866 -6.1003 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 -5.5665 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 18 2 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 27 2 0 0 0 0 10 28 1 0 0 0 0 10 33 1 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 17 1 0 0 0 0 12 24 1 0 0 0 0 12 39 1 0 0 0 0 13 25 2 0 0 0 0 14 26 1 0 0 0 0 14 30 2 0 0 0 0 15 30 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 28 31 2 0 0 0 0 29 43 1 0 0 0 0 31 32 1 0 0 0 0 31 44 1 0 0 0 0 32 33 2 0 0 0 0 32 45 1 0 0 0 0 33 46 1 0 0 0 0 34 47 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

4.2 InChl

InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1

4.3 InChlKey

ZBHXIWJRIFEVQY-IHMPYVIRSA-N

4.4 Canonical SMILES

CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O

4.5 lsomeric SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.79435 -2.56961 0 0
M  V30 2 O 3.82843 -2.82843 0 0
M  V30 3 N 3.12132 -2.12132 0 0
M  V30 4 C 3.38014 -1.15539 0 0
M  V30 5 C 4.34607 -0.896575 0 0
M  V30 6 C 4.70443 0.037005 0 0
M  V30 7 S 5.70306 -0.015331 0 0
M  V30 8 C 5.96188 -0.981257 0 0
M  V30 9 N 5.12321 -1.5259 0 0
M  V30 10 N 6.89546 -1.33962 0 0
M  V30 11 C 2.67303 -0.448288 0 0
M  V30 12 O 2.93185 0.517638 0 0
M  V30 13 N 1.70711 -0.707107 0 0
M  V30 14 C 1 5.55112e-17 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 N -8.32667e-17 1 0 0
M  V30 17 C 1 1 0 0
M  V30 18 O 1.70711 1.70711 0 0
M  V30 19 C -0.866025 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 5.55112e-17 0 0
M  V30 22 S -0.866025 -0.5 0 0
M  V30 23 C -2.59808 1.5 0 0
M  V30 24 S -3.4641 1 0 0
M  V30 25 C -3.4641 1.33227e-15 0 0
M  V30 26 O -2.59808 -0.5 0 0
M  V30 27 C -4.33013 -0.5 0 0
M  V30 28 C -5.24367 -0.0932634 0 0
M  V30 29 C -5.9128 -0.836408 0 0
M  V30 30 C -5.4128 -1.70243 0 0
M  V30 31 O -4.43466 -1.49452 0 0
M  V30 32 C -0.866025 2.5 0 0
M  V30 33 O 1.11022e-16 3 0 0
M  V30 34 O -1.73205 3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 4 11
M  V30 6 1 5 9
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 2 8 9
M  V30 11 1 8 10
M  V30 12 2 11 12
M  V30 13 1 11 13
M  V30 14 1 13 14
M  V30 15 1 14 17
M  V30 16 1 14 15
M  V30 17 1 15 22
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 19
M  V30 21 2 17 18
M  V30 22 2 19 20
M  V30 23 1 19 32
M  V30 24 1 20 21
M  V30 25 1 20 23
M  V30 26 1 21 22
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 2 25 26
M  V30 30 1 25 27
M  V30 31 1 27 31
M  V30 32 2 27 28
M  V30 33 1 28 29
M  V30 34 2 29 30
M  V30 35 1 30 31
M  V30 36 2 32 33
M  V30 37 1 32 34
M  V30 END BOND
M  V30 END CTAB
M  END

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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