CAS号:2883-98-9-α-细辛醚 - α-Asarone-科华智慧

1. 主信息

英文名:	α-Asarone
中文名:	α-细辛醚
CAS编号:	2883-98-9
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	100mg	HPLC≥98%	129	点击购买	2-8℃	现货	-
科华智慧	500mg	HPLC≥98%	504	点击购买	2-8℃	现货	-
科华智慧	1g	≥98%	76	点击购买	2-8℃	现货	-
科华智慧	5g	≥98%	243	点击购买	2-8℃	现货	-
科华智慧	25g	≥98%	864	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	100	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 -1.2981 -2.3856 0.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 1.8956 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -0.7055 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -0.0103 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -1.3158 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.8366 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.4689 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 1.0659 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -1.5451 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 0.2558 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.3271 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -2.9346 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 3.1976 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 1.5639 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -0.7767 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 2.0684 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.5625 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 -0.4823 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 2.0789 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -3.7540 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -3.3336 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -2.1826 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1016 3.4140 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 3.3511 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 3.9162 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 2.5161 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 1.6107 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 0.7732 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.6008 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.1676 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -0.9616 0.5078 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-[(E)-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-AATRIKPKSA-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
荜澄茄	Litseae Fructus	-
菖蒲	rhizome of Grassleaf sweetflag.	Rhizoma Acori graminei
常山	root of antifebrile Dichroa	Radix Dichroae
川赤芍	Veitch Peony	Paeonia veitchii
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
凤仙透骨草	all-grass of Tubercultae speranskia	Herba Speranskiae tuberculatae
覆盆子	Rubi Fructus	-
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
鹤虱	Common Carpesium Fruit	Fructus Carpesii

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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