CAS号:117060-54-5-3'-羟基葛根素 - Pueraria glycoside-科华智慧

1. 主信息

英文名:	Pueraria glycoside
中文名:	3'-羟基葛根素
CAS编号:	117060-54-5
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O
来源：	葛麻姆
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	pueraria glycoside

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%	800	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1280	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 51 54 0 1 0 0 0 0 0999 V2000 3.3740 -0.4950 0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 0.4605 -2.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -0.2217 -2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1358 -2.3327 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 -2.2512 2.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -0.5112 -0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 2.4137 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 2.3266 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 -1.7886 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 -1.2885 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 0.2859 -1.3665 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6165 -0.7699 -1.6357 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6152 -0.1520 -0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3020 -1.2078 -0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2673 -1.5867 0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6413 0.9421 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -1.9224 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 0.7219 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 2.1770 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 1.7330 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 3.1889 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 2.9706 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 1.4761 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 0.1317 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -0.7318 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -0.2413 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 -0.8455 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 0.0085 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 -1.1983 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8941 -0.3443 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5815 -0.9477 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 1.2338 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 -1.6337 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -1.0485 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 -0.3986 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -2.4591 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -1.0675 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 -2.7756 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 1.2262 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 0.0781 -3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -3.0588 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 4.1520 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 3.7713 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 -1.4876 3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -1.7336 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 1.5826 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -1.0411 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 0.4792 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 -0.1463 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 -1.8835 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2056 -1.6936 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 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 17 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 23 2 0 0 0 0 9 29 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1

4.3 InChlKey

GARZMRVWLORUSR-VPRICQMDSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 1.5 0 0
M  V30 2 C -6.9282 2 0 0
M  V30 3 C -6.9282 3 0 0
M  V30 4 C -6.06218 3.5 0 0
M  V30 5 C -5.19615 3 0 0
M  V30 6 C -5.19615 2 0 0
M  V30 7 C -4.33013 1.5 0 0
M  V30 8 C -3.4641 2 0 0
M  V30 9 O -2.59808 1.5 0 0
M  V30 10 C -2.59808 0.5 0 0
M  V30 11 C -3.4641 4.32987e-15 0 0
M  V30 12 C -4.33013 0.5 0 0
M  V30 13 O -5.19615 3.83027e-15 0 0
M  V30 14 C -3.4641 -1 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 3.05311e-15 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C -0.866025 1.5 0 0
M  V30 20 C 2.26186e-15 2 0 0
M  V30 21 C 0.866025 1.5 0 0
M  V30 22 C 0.866025 0.5 0 0
M  V30 23 O 0 0 0 0
M  V30 24 C 1.73205 -1.4988e-15 0 0
M  V30 25 O 2.59808 0.5 0 0
M  V30 26 O 1.73205 2 0 0
M  V30 27 O 3.3928e-15 3 0 0
M  V30 28 O -1.73205 2 0 0
M  V30 29 O -0.866025 -1.5 0 0
M  V30 30 O -6.06218 4.5 0 0
M  V30 31 O -7.79423 3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 31
M  V30 6 1 4 5
M  V30 7 1 4 30
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 17
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 11 14
M  V30 18 2 12 13
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 29
M  V30 23 1 17 18
M  V30 24 1 18 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 19 28
M  V30 28 1 20 21
M  V30 29 1 20 27
M  V30 30 1 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 24
M  V30 34 1 24 25
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