CAS号:164022-76-8-- - 5,8-Dihydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-YL beta-D-glucopyranosiduronic acid-科华智慧

1. 主信息

英文名:	5,8-Dihydroxy-6-methoxy-4-oxo-2-phenyl-4H-1-benzopyran-7-YL beta-D-glucopyranosiduronic acid
中文名:	-
CAS编号:	164022-76-8
化学分子式：	C₂₂H₂₀O₁₂
化学分子量：	476.4 g/mol
SMILES：	COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)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 54 57 0 1 0 0 0 0 0999 V2000 2.6886 1.2037 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -0.8553 -1.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 0.0532 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -1.9695 -0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 2.3069 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 4.1423 1.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 3.7284 -0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 0.2477 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -3.3322 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 0.9119 -1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -4.0607 1.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -3.3666 1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 0.1976 0.2217 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3120 -0.5672 -0.6226 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0027 1.6897 0.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8809 -0.2072 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5338 1.9061 0.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1424 3.3342 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -1.2077 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 -0.3124 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -2.4621 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -0.6742 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -1.9275 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -2.8269 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -2.2836 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -0.0809 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -1.2564 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 0.9800 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -4.2257 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 1.5218 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 1.4405 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 2.5243 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 2.4430 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7387 2.9849 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -0.2218 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -0.3735 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 2.1601 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -0.5571 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 1.6270 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 0.3984 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -2.1646 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6784 3.2684 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 5.0857 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -1.4953 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.3945 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -4.1965 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -4.8700 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -3.6692 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -4.8545 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 1.1797 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 1.0275 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 2.9471 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 2.8015 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4824 3.7655 -0.4928 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 40 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 43 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 21 1 0 0 0 0 9 29 1 0 0 0 0 10 20 1 0 0 0 0 10 45 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 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 38 1 0 0 0 0 17 18 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 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 44 1 0 0 0 0 28 30 2 0 0 0 0 28 31 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 32 1 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 34 2 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 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

(2S,3S,4S,5R,6S)-6-(5,8-dihydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C22H20O12/c1-31-18-12(24)11-9(23)7-10(8-5-3-2-4-6-8)32-17(11)16(28)19(18)33-22-15(27)13(25)14(26)20(34-22)21(29)30/h2-7,13-15,20,22,24-28H,1H3,(H,29,30)/t13-,14-,15+,20-,22+/m0/s1

4.3 InChlKey

JWFBVQAFQYCXFD-AEOXVINBSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)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)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 34 37 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 2.22045e-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 O -0.866025 -1.5 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 C -1.73205 -2.44249e-15 0 0
M  V30 25 C -1.73205 1 0 0
M  V30 26 C -0.866025 1.5 0 0
M  V30 27 C -1.72085e-15 1 0 0
M  V30 28 O 0 -0 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 O 1.73205 1 0 0
M  V30 31 O 0.866025 2.5 0 0
M  V30 32 O -0.866025 2.5 0 0
M  V30 33 O -2.59808 1.5 0 0
M  V30 34 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 22
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 22 23
M  V30 26 1 23 28
M  V30 27 1 23 24
M  V30 28 1 24 25
M  V30 29 1 24 34
M  V30 30 1 25 26
M  V30 31 1 25 33
M  V30 32 1 26 27
M  V30 33 1 26 32
M  V30 34 1 27 28
M  V30 35 1 27 29
M  V30 36 2 29 30
M  V30 37 1 29 31
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