CAS号:36948-76-2-千层纸素A-7-0-β-D-葡萄糖醛酸苷

1. 主信息

英文名:	Oroxylin A glucoronide
中文名:	千层纸素A-7-0-β-D-葡萄糖醛酸苷
CAS编号:	36948-76-2
化学分子式：	C₂₂H₂₀O₁₁
化学分子量：	460.4 g/mol
SMILES：	COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
来源：	黄芩
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	oroxylin A-7-O-glucuronide oroxylinA-7-O-beta-d-Glucuronide oroxyloside

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%	960	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 53 56 0 1 0 0 0 0 0999 V2000 2.8522 0.1175 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -0.6319 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 1.8294 1.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.1850 3.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 2.6421 -1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 1.5501 -3.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.4999 -2.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 0.4120 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -3.2179 0.7156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -4.0186 -0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2144 -3.3461 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 1.7973 1.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8980 0.7315 1.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8499 1.4973 -0.4741 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5897 0.4567 0.9952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4868 1.1751 -1.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6265 0.6262 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -1.0324 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -2.3357 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -0.1248 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -0.5238 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 -1.8260 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 -2.7378 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -2.2202 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 0.0464 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 -1.1765 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 1.1262 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -3.2689 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 0.8187 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3722 2.4605 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0806 1.8386 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 3.4803 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 3.1693 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 2.7948 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -0.1954 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.6728 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.3485 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 2.0439 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 2.1053 2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 1.2684 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 3.3807 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 0.8871 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 1.2079 -4.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 -1.4562 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -4.1748 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -3.0884 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -4.2655 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -2.5350 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 -0.2032 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 2.7311 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1348 1.5973 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0109 4.5165 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4188 3.9634 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 17 2 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 23 1 0 0 0 0 10 45 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1

4.3 InChlKey

QXIPXNZUEQYPLZ-QSUZLTIMSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 3 0 0
M  V30 2 O 0.866025 3.5 0 0
M  V30 3 C -1.33227e-15 3 0 0
M  V30 4 C -1.33227e-15 2 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 C -1.73205 2 0 0
M  V30 7 C -1.73205 3 0 0
M  V30 8 C -0.866025 3.5 0 0
M  V30 9 O -0.866025 4.5 0 0
M  V30 10 C -2.59808 3.5 0 0
M  V30 11 O -2.59808 4.5 0 0
M  V30 12 C -3.4641 3 0 0
M  V30 13 C -3.4641 2 0 0
M  V30 14 O -2.59808 1.5 0 0
M  V30 15 C -4.33013 1.5 0 0
M  V30 16 C -4.33013 0.5 0 0
M  V30 17 C -5.19615 -0 0 0
M  V30 18 C -6.06218 0.5 0 0
M  V30 19 C -6.06218 1.5 0 0
M  V30 20 C -5.19615 2 0 0
M  V30 21 O 0.866025 1.5 0 0
M  V30 22 C 0.866025 0.5 0 0
M  V30 23 C 1.73205 3.21965e-15 0 0
M  V30 24 C 1.73205 -1 0 0
M  V30 25 C 0.866025 -1.5 0 0
M  V30 26 C 1.38778e-15 -1 0 0
M  V30 27 O -0 -0 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 O -1.73205 -1 0 0
M  V30 30 O -0.866025 -2.5 0 0
M  V30 31 O 0.866025 -2.5 0 0
M  V30 32 O 2.59808 -1.5 0 0
M  V30 33 O 2.59808 0.5 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 21
M  V30 7 2 5 6
M  V30 8 1 6 14
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 2 10 11
M  V30 14 1 10 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 21 22
M  V30 25 1 22 27
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 23 33
M  V30 29 1 24 25
M  V30 30 1 24 32
M  V30 31 1 25 26
M  V30 32 1 25 31
M  V30 33 1 26 27
M  V30 34 1 26 28
M  V30 35 2 28 29
M  V30 36 1 28 30
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
鬼箭羽	twig of Winged Euonymus	Ramulus Euonymi
黄芩	root of Baikal skullcap	Radix Scutellariae

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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