CAS号:524-30-1-秦皮苷 - Fraxin-科华智慧

1. 主信息

英文名:	Fraxin
中文名:	秦皮苷
CAS编号:	524-30-1
化学分子式：	C₁₆H₁₈O₁₀
化学分子量：	370.31 g/mol
SMILES：	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	文冠果白蜡树沙戟伞花木庐山梣
结构类型：	香豆素类
其它名称或标识：	7,8-Dihydroxy-6-methoxycoumarin-8-beta-D-glucoside fraxin

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%	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 44 46 0 1 0 0 0 0 0999 V2000 1.7176 0.6422 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.7742 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 -2.0795 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 0.0825 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -2.9504 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 2.9292 1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 1.7523 -0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -2.9588 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -2.6007 1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 4.0092 -1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 -1.4652 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0347 0.0021 0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3584 -1.5965 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8426 0.7829 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2660 -0.7067 -0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1487 2.2725 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.6080 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 0.6598 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.7080 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 0.8557 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -1.5303 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.2516 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 2.2062 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 3.2356 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 3.0536 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 -3.2539 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -2.0026 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 0.4396 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -1.3569 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 0.4147 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -1.0692 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 2.4616 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 2.7132 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -1.9673 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -0.2968 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -3.1808 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 2.7485 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 -0.1273 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 2.3629 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 4.2464 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -3.5895 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -4.1089 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -3.6184 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -2.5735 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 0 0 0 5 36 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

4.2 InChl

InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1

4.3 InChlKey

CRSFLLTWRCYNNX-QBNNUVSCSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -2.5 0 0
M  V30 2 O 4.33013 -1.5 0 0
M  V30 3 C 3.4641 -1 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 1.73205 -1 0 0
M  V30 6 C 1.73205 1.72085e-15 0 0
M  V30 7 C 2.59808 0.5 0 0
M  V30 8 C 3.4641 4.21885e-15 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 1.73205 2 0 0
M  V30 11 C 0.866025 1.5 0 0
M  V30 12 O 4.56904e-17 2 0 0
M  V30 13 O 0.866025 0.5 0 0
M  V30 14 O 0.866025 -1.5 0 0
M  V30 15 C 2.64169e-15 -1 0 0
M  V30 16 C -0.866025 -1.5 0 0
M  V30 17 C -1.73205 -1 0 0
M  V30 18 C -1.73205 -4.60743e-15 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 O -0 -0 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 O -1.73205 2 0 0
M  V30 23 O -2.59808 0.5 0 0
M  V30 24 O -2.59808 -1.5 0 0
M  V30 25 O -0.866025 -2.5 0 0
M  V30 26 O 2.59808 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 26
M  V30 7 2 5 6
M  V30 8 1 5 14
M  V30 9 1 6 13
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 1 15 16
M  V30 20 1 16 17
M  V30 21 1 16 25
M  V30 22 1 17 18
M  V30 23 1 17 24
M  V30 24 1 18 19
M  V30 25 1 18 23
M  V30 26 1 19 20
M  V30 27 1 19 21
M  V30 28 1 21 22
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
白蜡树	Chinese Ash Bark	Fraxinus chinensis
花白蜡树	Flowering Ash	Fraxinus ornus
尖叶梣	Acuteleaf Ash Bark	Fraxinus szaboana [Syn. Fraxinus chinensis var. ac
腊梅花	Wintersweet Bud	Chimonanthus fragrans [Syn. Chimonanthus praecox]
柳叶岑	Willowleaf Ash Bark	Fraxinus stylosa
龙脷叶	Aauropi Folium	-
马兜铃	Dutohmanspipe Fruit	Fructus Aristolochiae
毛果槭	Nikoo Maple	Acer nikoense
欧洲白蜡树	European Ash	Fraxinus excelsior
欧洲七叶树	Horsechestnut	Aesculus hippocastanum

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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