CAS号:5273-86-9-β-细辛醚 - Beta-Asarone-科华智慧

1. 主信息

英文名:	Beta-Asarone
中文名:	β-细辛醚
CAS编号:	5273-86-9
化学分子式：	C₁₂H₁₆O₃
化学分子量：	208.25 g/mol
SMILES：	CC=CC1=CC(=C(C=C1OC)OC)OC
来源：	金钱蒲
结构类型：	简单苯丙素类
其它名称或标识：	(E)-asarone (Z)-asarone 1,2,4-trimethoxy-5-propenylbenzene, z- 2,4,5-trimethoxypropen-1-ylbenzene alpha-asarone

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1120	点击购买	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 31 31 0 0 0 0 0 0 0999 V2000 -1.9028 -1.7831 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 1.4349 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -1.3328 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 0.4163 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -0.9727 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 0.6379 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -0.7509 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 1.2216 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4373 -1.5562 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 1.0495 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 1.4026 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -2.1796 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 2.8443 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 1.1902 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -1.6220 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 2.2956 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -2.6388 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.2408 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 1.8687 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 -1.6547 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 -3.2537 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 -1.9812 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 3.1830 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 3.1652 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.3219 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6015 0.5606 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 2.1537 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 0.7163 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 -0.7041 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 -2.3312 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 -2.0749 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene

4.2 InChl

InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-

4.3 InChlKey

RKFAZBXYICVSKP-WAYWQWQTSA-N

4.4 Canonical SMILES

CC=CC1=CC(=C(C=C1OC)OC)OC

4.5 lsomeric SMILES

C/C=C\C1=CC(=C(C=C1OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -1.5 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -0.866025 -1.5 0 0
M  V30 4 C -0.866025 -0.5 0 0
M  V30 5 C -1.73205 -6.66134e-16 0 0
M  V30 6 C -1.73205 1 0 0
M  V30 7 C -0.866025 1.5 0 0
M  V30 8 C -1.05471e-15 1 0 0
M  V30 9 C 0 -0 0 0
M  V30 10 O 0.866025 -0.5 0 0
M  V30 11 C 1.73205 4.66294e-15 0 0
M  V30 12 O -0.866025 2.5 0 0
M  V30 13 C 4.44089e-16 3 0 0
M  V30 14 O -2.59808 1.5 0 0
M  V30 15 C -2.59808 2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 9
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 2 6 7
M  V30 8 1 6 14
M  V30 9 1 7 8
M  V30 10 1 7 12
M  V30 11 2 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 12 13
M  V30 15 1 14 15
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
白鲳	Drug Sweetflag	Acorus calamus
白前	Cynchum root	Rhizoma cynchi stauntonii
菖蒲	rhizome of Grassleaf sweetflag.	Rhizoma Acori graminei
川芎	Chuanxiong rhizome, Szechuan lovage root	Radix chuanxiong；Rhizoma Chuanxiong
桂枝	Cassia Twig	Ramulus Cinmomi
金钱蒲	Grassleaf Sweetflag	Acorus gramineus
金钱蒲叶	Grassleaf Sweetflag Leaf	Acorus gramineus
葎草	all-grass of japanese hop	Herba Humuli Scandentis
木棉花	Flower of Common Bombax	Flos Gossampini
欧细辛	Asarabacca	Asarum europaeum

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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