CAS号:31712-49-9-橙皮素7-O-葡萄糖苷 - Hesperetin 7-O-glucoside-科华智慧

1. 主信息

英文名:	Hesperetin 7-O-glucoside
中文名:	橙皮素7-O-葡萄糖苷
CAS编号:	31712-49-9
化学分子式：	C₂₂H₂₄O₁₁
化学分子量：	464.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
来源：	-
结构类型：	黄酮类/二氢黄酮类
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)	购买	环境要求	货期	说明
科华智慧	1mg	HPLC≥98%	1080	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	1872	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 57 60 0 1 0 0 0 0 0999 V2000 -3.7608 -0.1033 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 0.7319 1.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7546 -2.2630 1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9515 -2.8955 -1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -1.3340 2.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -0.3394 -3.1971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 0.3620 0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 4.5179 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 4.2724 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -2.6169 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 -1.0096 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 -2.0447 0.7436 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5530 -1.7231 -0.7465 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7809 -0.8953 1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2145 -1.2296 -1.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5014 -0.4261 0.8162 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3335 -0.7916 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 1.3041 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 0.7853 -0.5213 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9371 2.2462 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 1.1478 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 2.4793 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 0.5660 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 3.1052 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 2.6260 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 3.2198 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 -0.1230 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -0.1522 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -0.9290 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -0.9886 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -1.7653 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -1.7952 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -3.9385 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -2.9792 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3345 -0.9682 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 -0.0635 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -2.0166 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -1.2171 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 0.0365 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -1.6155 -3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 -2.9883 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 -3.5687 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -2.0746 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 0.6669 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 2.5654 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 2.4280 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -0.4592 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 3.1879 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 0.3868 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 0.4648 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -0.9168 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 -2.3906 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 4.8442 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9749 -0.3892 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 -3.9115 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8012 -4.4654 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 -4.4787 -0.3516 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 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 49 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 24 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 30 1 0 0 0 0 11 54 1 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 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1

4.3 InChlKey

ADSYMQORONDIDD-ZJHVPRRPSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 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 9.76996e-15 0 0
M  V30 5 C 7.79423 -0.5 0 0
M  V30 6 C 6.9282 9.76996e-15 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 4.66294e-15 0 0
M  V30 18 C 4.33013 -0.5 0 0
M  V30 19 O 5.19615 8.43769e-15 0 0
M  V30 20 O 1.73205 2.88658e-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 5.10703e-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 -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O 7.99361e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 3.4641 -3 0 0
M  V30 33 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 33
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 1 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 32
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 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
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