CAS号:241479-67-4-艾沙康挫 - Isavuconazole-科华智慧

1. 主信息

英文名:	Isavuconazole
中文名:	艾沙康挫
CAS编号:	241479-67-4
化学分子式：	C₂₂H₁₇F₂N₅OS
化学分子量：	437.5 g/mol
SMILES：	CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	1-((2R,3R)-3-(4-(4-cyanophenyl)-1,3-thiazol-2-yl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-4-((1RS)-1-((methyl(3-((((methylamino)acetyl)oxy)methyl)pyridin-2-yl)carbamoyl)oxy)ethyl)-1H-1,2,4-triazol-4-ium monosulfate 4-(2-((2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl)-1,3-thiazol-4-yl)benzonitrile AK-1820 AK1820 BAL 4815

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	10mg	≥98%	240	-20°C	现货	-
科华智慧	50mg	≥98%	640	-20°C	现货	-
科华智慧	250mg	≥98%	1200	-20°C	现货	-
科华智慧	1g	≥98%	3600	-20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 51 0 1 0 0 0 0 0999 V2000 0.8700 -2.3018 2.1720 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -1.6254 1.5832 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 0.2959 -3.2754 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 0.3987 -1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 1.8518 1.2285 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -1.0320 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.8639 0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 3.5277 1.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 1.5547 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -0.3345 -0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9445 -1.7357 0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5717 0.4935 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -0.5099 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -2.6376 -1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5056 -1.6196 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -1.1519 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4838 -0.0156 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -1.1147 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 -0.1736 -2.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 -1.3096 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 2.2308 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -1.7666 1.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 -0.8206 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -0.5526 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 3.8685 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -1.1269 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.5690 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 -0.5806 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 1.1150 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 0.5402 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4395 1.0996 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -2.2842 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 0.6406 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 0.0021 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 -2.1637 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -2.8692 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 -3.5905 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 1.3227 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.4864 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 -1.8133 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 1.5667 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -1.9504 2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7527 -0.9433 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 4.8806 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -2.0108 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 1.0376 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -1.0419 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 1.9896 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 3 19 1 0 0 0 0 4 10 1 0 0 0 0 4 38 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 25 2 0 0 0 0 8 21 2 0 0 0 0 8 25 1 0 0 0 0 9 31 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile

4.2 InChl

InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

4.3 InChlKey

DDFOUSQFMYRUQK-RCDICMHDSA-N

4.4 Canonical SMILES

CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O

4.5 lsomeric SMILES

C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O

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