CAS号:141-12-8-橙花醇乙酸酯 - Neryl acetate-科华智慧

1. 主信息

英文名:	Neryl acetate
中文名:	橙花醇乙酸酯
CAS编号:	141-12-8
化学分子式：	C₁₂H₂₀O₂
化学分子量：	196.29 g/mol
SMILES：	CC(=CCCC(=CCOC(=O)C)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	geraniol acetate geraniol acetate, (E)-isomer geraniol acetate, (Z)-isomer geranyl acetate nerol acetate

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	20mg	GC≥98%	320	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 34 33 0 0 0 0 0 0 0999 V2000 -2.8248 0.0241 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 -2.1792 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 1.3307 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 0.9363 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 2.1794 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 0.0833 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 1.6955 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 3.6685 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 -1.2595 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.2647 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -1.9371 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -2.2028 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -1.2493 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -1.3544 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 1.8711 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 0.4272 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 0.4307 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 1.8391 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 0.6524 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 2.4104 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 3.9659 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 3.9594 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 4.2393 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.0906 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -0.4283 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -2.5926 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 -1.2221 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -2.5425 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -2.7668 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -1.6960 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -2.9139 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -1.1251 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3272 -0.6716 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 -2.3757 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2Z)-3,7-dimethylocta-2,6-dienyl] acetate

4.2 InChl

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-

4.3 InChlKey

HIGQPQRQIQDZMP-FLIBITNWSA-N

4.4 Canonical SMILES

CC(=CCCC(=CCOC(=O)C)C)C

4.5 lsomeric SMILES

CC(=CCC/C(=C\COC(=O)C)/C)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
艾叶	leaf of Argy Wormwood	Folium Artemisiae Argyi
百合	Bulb of Greenish Lily	Bulbus Lilii
北五味子	Schisandrae Chinensis Fructus	-
冰片	Borneol	Borneolum syntheticum
苍耳子	fruit of Siberian Cockleblur	Fructus Xanthii sibirici
草果	Tsaoko	Fructus tsaoko
侧柏叶	leafy twigs of Oriental Arborvitae	Cacumen et Folium Biotae
柴胡	root of Chinese Thorowax	Radix Bupleuri
车前草	all-grass of Rippleseed plantain	Herba Plantaginis
陈皮	Dried Tangerine Peel	Pericarpium Citri Reticulatae

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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