CAS号:28808-62-0-梣酮 - Fraxinellone-科华智慧

1. 主信息

英文名:	Fraxinellone
中文名:	梣酮
CAS编号:	28808-62-0
化学分子式：	C₁₄H₁₆O₃
化学分子量：	232.27 g/mol
SMILES：	CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
来源：	楝白鲜马兰长白狗舌草
结构类型：	倍半萜类
其它名称或标识：	fraxinellone

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	20mg	HPLC≥98%	150	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 33 35 0 1 0 0 0 0 0999 V2000 0.2183 -1.7098 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 -2.7604 -0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 0.6806 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 0.4988 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5417 1.9240 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -0.3433 0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5720 -0.3401 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 2.5178 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 0.1405 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 1.6375 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 0.5236 -1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 -1.7498 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -0.1168 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0424 -0.6816 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -0.7385 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 0.7371 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -0.2195 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 2.5697 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 1.9188 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -0.1773 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 2.6544 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 3.5185 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 1.8785 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 1.9139 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.1645 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 -0.4757 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 0.9078 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -0.3525 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -1.7492 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7645 -0.5569 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 -1.4740 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 1.4189 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -0.3790 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one

4.2 InChl

InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1

4.3 InChlKey

XYYAFLHHHZVPRN-GXTWGEPZSA-N

4.4 Canonical SMILES

CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3

4.5 lsomeric SMILES

CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.72611 -0.952327 0 0
M  V30 2 C 3.86008 -0.452327 0 0
M  V30 3 C 2.99405 -0.952327 0 0
M  V30 4 C 2.78614 -1.93047 0 0
M  V30 5 O 3.45527 -2.67362 0 0
M  V30 6 O 1.79162 -2.035 0 0
M  V30 7 C 1.38488 -1.12146 0 0
M  V30 8 C 2.12803 -0.452327 0 0
M  V30 9 C 2.12803 0.547673 0 0
M  V30 10 C 2.99405 1.04767 0 0
M  V30 11 C 3.86008 0.547673 0 0
M  V30 12 C 1.54024 0.35669 0 0
M  V30 13 C 0.406737 -0.913545 0 0
M  V30 14 C -0.336408 -1.58268 0 0
M  V30 15 O -1.20243 -1.08268 0 0
M  V30 16 C -0.994522 -0.104528 0 0
M  V30 17 C 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 8
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 7 13
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 13 17
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
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
白鲜皮	Densefruit Pittany Root-bark Equivalent plant: Dic	Dictamnus dasycarpus
白鲜皮	Dictamni Cortex	-
花白蜡树	Flowering Ash	Fraxinus ornus
尖叶梣	Acuteleaf Ash Bark	Fraxinus szaboana [Syn. Fraxinus chinensis var. ac
苦楝皮	Meliae Cortex	-
腊梅花	Wintersweet Bud	Chimonanthus fragrans [Syn. Chimonanthus praecox]
柳叶岑	Willowleaf Ash Bark	Fraxinus stylosa
欧洲七叶树	Horsechestnut	Aesculus hippocastanum
土耳其斯坦白腊树	Turkestan Ash	Fraxinus potamophila
小叶梣	Bunga Ash Bark	Fraxinus bungeana

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7. 相关靶点

基因靶点	靶点位置	参考文献
CD274	9p24.1	30103001
HIF1A	14q23.2	30103001
STAT3	17q21.2	30103001

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8. 相关疾病

疾病名称	疾病类型	参考文献
Neoplasms	group	30103001

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