CAS号:553-19-5-美洲花椒素 - Xanthyletin-科华智慧

1. 主信息

英文名:	Xanthyletin
中文名:	美洲花椒素
CAS编号:	553-19-5
化学分子式：	C₁₄H₁₂O₃
化学分子量：	228.24 g/mol
SMILES：	CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C
来源：	-
结构类型：	香豆素类
其它名称或标识：	xanthyletin xanthyletine

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%	2240	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 29 31 0 0 0 0 0 0 0999 V2000 -2.1483 1.1425 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 1.2486 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 1.3211 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 0.4496 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 0.4175 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 -0.9804 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -1.0591 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.9190 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 0.9218 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1931 -1.7350 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.6442 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 1.1529 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -0.9135 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 0.4758 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -1.5556 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 -0.8175 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 0.6566 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2778 -1.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 0.5013 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 2.0124 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 0.6304 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6352 0.6352 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 2.0153 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 0.5043 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -2.8182 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -2.7323 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 2.2391 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8337 -2.6386 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -1.2896 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,2-dimethylpyrano[3,2-g]chromen-8-one

4.2 InChl

InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

4.3 InChlKey

QOTBQNVNUBKJMS-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.58895 0.465926 0 0
M  V30 2 C 4.33013 -0.5 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 O 3.4641 6.66134e-16 0 0
M  V30 8 C 1.73205 -3.33067e-16 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 1.73205 -2 0 0
M  V30 12 C 4.44089e-16 -2 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -0.866025 -0.5 0 0
M  V30 15 O -1.73205 3.33067e-16 0 0
M  V30 16 O 0 -0 0 0
M  V30 17 C 5.12348 -1.10876 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 17
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 5 11
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 2 8 9
M  V30 12 1 9 16
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 16
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
白花丹	Whiteflower Leadword	Plumbago zeylanica
朝鲜当归	Gigantic Angelica	Angelica gigas
臭草	Common Rue	Ruta graveolens
樗叶花椒	Ailanthus-like Pricklyash	Zanthoxylum ailanthoides
樗叶花椒皮	Ailanthus-like Pricklyash Bark	Zanthoxylum ailanthoides
梨花酒	Japanese Tachibana	Citrus tachibana
萝芙木	Common Devilpepper Equivalent plant: Rauvolfia ver	Rauvolfia verticillata
梅州花椒?	Pricklyash	Zanthoxylum americanum [Syn. Xanthoxylum americanu
柠檬	Lemon Equivalent plant: Citrus limonia	Citrus limon
柠檬根	Lemon Root Equivalent plant: Citrus limonia	Citrus limon

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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