CAS号:164022-74-6-- - 5-Hydroxy-6,8-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-YL beta-D-glucopyranosiduronic acid-科华智慧

1. 主信息

英文名:	5-Hydroxy-6,8-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-YL beta-D-glucopyranosiduronic acid
中文名:	-
CAS编号:	164022-74-6
化学分子式：	C₂₃H₂₂O₁₂
化学分子量：	490.4 g/mol
SMILES：	COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
来源：	-
结构类型：	黄酮类
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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 57 60 0 1 0 0 0 0 0999 V2000 -2.6970 -1.1811 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 0.8627 -1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6406 -0.0369 -0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 1.9867 -0.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8128 -2.2583 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 -4.0919 1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -3.7068 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -0.2212 -0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.9061 -1.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 3.3610 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 4.1102 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 3.4252 1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -0.1690 0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3216 0.5813 -0.5645 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0114 -1.6593 0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8908 0.2305 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5429 -1.8677 0.7243 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1494 -3.2986 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.2252 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 0.3293 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 2.4904 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 0.7016 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 1.9656 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 2.8656 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 2.3323 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 0.1176 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 1.3034 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -0.9451 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -1.0323 -2.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 4.2338 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 -1.4658 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -1.4282 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4191 -2.4696 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -2.4319 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7332 -2.9526 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 0.2730 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 0.3673 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 -2.1555 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 0.5995 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -1.5693 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 -0.4016 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 2.2000 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -1.8329 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -5.0369 1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 1.5501 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 4.2528 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -2.0710 -2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.3868 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.7852 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 4.8653 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 3.6599 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 4.8768 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -1.1060 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 -1.0320 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 -2.8760 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 -2.8080 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4785 -3.7342 -0.3344 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 16 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 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 43 1 0 0 0 0 6 18 1 0 0 0 0 6 44 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 20 1 0 0 0 0 9 29 1 0 0 0 0 10 21 1 0 0 0 0 10 30 1 0 0 0 0 11 24 1 0 0 0 0 11 46 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 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 21 24 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 45 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 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-6,8-dimethoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C23H22O12/c1-31-18-13(25)12-10(24)8-11(9-6-4-3-5-7-9)33-17(12)20(32-2)21(18)35-23-16(28)14(26)15(27)19(34-23)22(29)30/h3-8,14-16,19,23,25-28H,1-2H3,(H,29,30)/t14-,15-,16+,19-,23-/m0/s1

4.3 InChlKey

JKQWOXDMVLPQOM-NCMNBQGQSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC)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)OC)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 35 38 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 1.33227e-15 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 0.5 0 0
M  V30 22 C -1.73205 2.22045e-16 0 0
M  V30 23 O 0.866025 1.5 0 0
M  V30 24 C 0.866025 0.5 0 0
M  V30 25 C 1.73205 3.10862e-15 0 0
M  V30 26 C 1.73205 -1 0 0
M  V30 27 C 0.866025 -1.5 0 0
M  V30 28 C 1.44329e-15 -1 0 0
M  V30 29 O -0 -0 0 0
M  V30 30 C -0.866025 -1.5 0 0
M  V30 31 O -1.73205 -1 0 0
M  V30 32 O -0.866025 -2.5 0 0
M  V30 33 O 0.866025 -2.5 0 0
M  V30 34 O 2.59808 -1.5 0 0
M  V30 35 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 23
M  V30 7 2 5 6
M  V30 8 1 5 21
M  V30 9 1 6 14
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 10
M  V30 13 1 8 9
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 1 13 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 21 22
M  V30 26 1 23 24
M  V30 27 1 24 29
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 1 25 35
M  V30 31 1 26 27
M  V30 32 1 26 34
M  V30 33 1 27 28
M  V30 34 1 27 33
M  V30 35 1 28 29
M  V30 36 1 28 30
M  V30 37 2 30 31
M  V30 38 1 30 32
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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