CAS号:35110-20-4-香叶木素-7-O-β-D-葡萄糖醛酸苷 - 3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid-科华智慧

1. 主信息

英文名:	3,4,5-Trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
中文名:	香叶木素-7-O-β-D-葡萄糖醛酸苷
CAS编号:	35110-20-4
化学分子式：	C₂₂H₂₀O₁₂
化学分子量：	476.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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	10mg	HPLC≥98%	2880	点击购买	2-8°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 54 57 0 1 0 0 0 0 0999 V2000 3.0823 -1.2911 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 0.8906 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 0.1650 -1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -2.5961 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 1.4152 1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -4.0985 -1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -3.7249 0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 0.5129 -0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 4.8662 -0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 4.5589 -0.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0322 -2.5957 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -2.5651 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8361 -0.6050 0.1367 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2668 -2.0064 -0.1091 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0245 0.0775 1.2409 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7541 -1.9596 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5208 0.0552 0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1695 -3.3344 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.4927 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8228 0.7137 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 2.8850 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 1.3307 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5196 2.7214 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 3.5047 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 3.3454 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 1.0977 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 2.4224 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 0.1278 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -0.7735 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 0.1123 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -1.6901 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 -0.8044 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0013 -1.7055 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9565 -2.5449 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 -0.6715 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -2.6276 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -0.4713 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -1.5053 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 0.4390 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 1.0594 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 1.3874 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 -3.5268 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -0.3708 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 3.4864 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -5.0066 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 2.8569 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 5.1820 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.7621 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 0.8039 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -0.7594 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -2.4089 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4738 -2.7872 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4882 -1.5878 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7087 -3.3199 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 6 45 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 25 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 51 1 0 0 0 0 13 14 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 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)

4.3 InChlKey

XCKMDTYMOHXUHG-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 1 0 0
M  V30 2 O 9.52628 1.5 0 0
M  V30 3 C 8.66025 1 0 0
M  V30 4 C 8.66025 1.19904e-14 0 0
M  V30 5 C 7.79423 -0.5 0 0
M  V30 6 C 6.9282 1.06581e-14 0 0
M  V30 7 C 6.9282 1 0 0
M  V30 8 C 7.79423 1.5 0 0
M  V30 9 C 6.06218 -0.5 0 0
M  V30 10 C 6.06218 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 O 5.19615 -3 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 3.4641 4.21885e-15 0 0
M  V30 18 C 4.33013 -0.5 0 0
M  V30 19 O 5.19615 8.88178e-15 0 0
M  V30 20 O 1.73205 2.77556e-15 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 5.21805e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 -7.77156e-15 0 0
M  V30 28 O -1.73205 1 0 0
M  V30 29 O -2.59808 -0.5 0 0
M  V30 30 O -1.73205 -2 0 0
M  V30 31 O 8.43769e-15 -3 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 O 3.4641 -3 0 0
M  V30 34 O 9.52628 -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 34
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 33
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 32
M  V30 30 1 23 24
M  V30 31 1 23 31
M  V30 32 1 24 25
M  V30 33 1 24 30
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 2 27 28
M  V30 37 1 27 29
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

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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