CAS号:101007-06-1-氟丙菊酯 - Acrinathrin-科华智慧

1. 主信息

英文名:	Acrinathrin
中文名:	氟丙菊酯
CAS编号:	101007-06-1
化学分子式：	C₂₆H₂₁F₆NO₅
化学分子量：	541.4 g/mol
SMILES：	CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	2,2-dimethyl-3-(3-oxo-3-(2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)-1-propenyl)cyano(3-phenoxyphenyl)cyclopropanecarboxylic acid, methyl ester acrinathrin acrinathrin, 1R-(1alpha(S*)),3alpha(Z)-isomer cyclopropanecarboxylic acid, 2,2-dimethyl-3-((1Z)-3-oxo-3-(2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)-1-propen-1-yl)-, (S)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)-

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	1ml	1000μg/ml in acetone	312	2-8℃	现货	-
科华智慧	1.2ml	100μg/ml in methylbenzene	152	2-8℃	现货	-
科华智慧	1.2ml	1000μg/ml in methylbenzene	312	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 59 61 0 1 0 0 0 0 0999 V2000 -3.5675 -0.0081 1.8183 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -0.7955 2.5496 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -1.8980 1.0471 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 0.0004 -1.1124 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -1.8882 -0.5753 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5632 -0.8251 0.8890 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -0.1253 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -0.3412 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 0.2541 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 2.2345 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -1.3849 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -2.7872 2.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 2.7137 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 2.6261 -0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4107 1.7840 0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9335 3.9664 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 2.0991 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 1.9604 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 0.3261 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 1.3816 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -1.5341 -0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7780 1.3766 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.7928 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 -2.2344 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -1.4648 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 0.0809 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -2.3601 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -1.7041 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 -2.5993 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -0.6578 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6698 -0.6620 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -2.2714 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0827 -0.1527 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 0.9901 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -0.0545 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 2.2312 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 1.1867 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 2.3295 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 3.4922 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 2.0735 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 4.3850 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 4.7317 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 3.7764 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 2.8119 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 1.1841 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.8613 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.9580 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 0.8907 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -1.9143 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -1.0384 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 1.0546 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -2.6202 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -3.0404 -3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -2.4597 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 0.9458 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -0.9415 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 3.1216 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 1.2631 3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 3.2959 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 19 2 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 10 22 2 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 24 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 37 2 0 0 0 0 35 56 1 0 0 0 0 36 38 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

4.2 InChl

InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

4.3 InChlKey

YLFSVIMMRPNPFK-WEQBUNFVSA-N

4.4 Canonical SMILES

CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C

4.5 lsomeric SMILES

CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C

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