CAS号:40246-10-4-黄豆黄苷 - Glycitin-科华智慧

1. 主信息

英文名:	Glycitin
中文名:	黄豆黄苷
CAS编号:	40246-10-4
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	葛麻姆甘草黄耆大豆朝鲜槐
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	glycitein 7-O-glucoside glycitin

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	20mg	HPLC≥98%	160	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 54 57 0 1 0 0 0 0 0999 V2000 3.4931 -0.4884 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7467 1.5307 -0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 0.0935 -1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -2.5426 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 1.5616 -2.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -2.8316 1.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -0.1660 -1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 2.3800 1.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 0.9874 1.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9929 -1.0284 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 -0.3691 -1.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7299 -1.3468 0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9734 0.8235 -0.9435 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2489 -1.6866 0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5394 0.3682 -0.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0191 -2.5682 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.3242 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.7511 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 0.6829 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 0.4697 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.8958 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 1.5382 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 0.6556 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.0193 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -0.3655 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -0.2841 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.5558 2.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 -1.4911 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 0.6723 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 -1.7410 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 0.4225 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6585 -0.7842 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 -0.8727 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -0.8993 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 1.5019 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 -2.2166 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 -0.1597 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -2.0688 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -3.5270 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -0.6873 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 -3.0403 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 2.3018 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -1.9759 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 0.3629 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8963 1.8758 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 -0.8564 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2396 1.1812 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 0.7188 3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 2.1690 3.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 -2.2466 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 1.6182 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0744 -2.6849 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9223 1.1719 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1219 -1.9089 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 23 2 0 0 0 0 10 32 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 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 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 45 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 46 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 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 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

4.3 InChlKey

OZBAVEKZGSOMOJ-MIUGBVLSSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -3 0 0
M  V30 2 O 2.59808 -2.5 0 0
M  V30 3 C 2.59808 -1.5 0 0
M  V30 4 C 1.73205 -1 0 0
M  V30 5 C 1.73205 -2.66454e-15 0 0
M  V30 6 C 2.59808 0.5 0 0
M  V30 7 C 3.4641 -4.66294e-15 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 C 4.33013 0.5 0 0
M  V30 10 O 5.19615 -8.88178e-15 0 0
M  V30 11 C 4.33013 1.5 0 0
M  V30 12 C 3.4641 2 0 0
M  V30 13 O 2.59808 1.5 0 0
M  V30 14 C 5.19615 2 0 0
M  V30 15 C 5.19615 3 0 0
M  V30 16 C 6.06218 3.5 0 0
M  V30 17 C 6.9282 3 0 0
M  V30 18 C 6.9282 2 0 0
M  V30 19 C 6.06218 1.5 0 0
M  V30 20 O 7.79423 3.5 0 0
M  V30 21 O 0.866025 -1.5 0 0
M  V30 22 C -5.55112e-16 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 C -1.73205 -1 0 0
M  V30 25 C -1.73205 7.77156e-16 0 0
M  V30 26 C -0.866025 0.5 0 0
M  V30 27 O 0 0 0 0
M  V30 28 C -0.866025 1.5 0 0
M  V30 29 O -1.73205 2 0 0
M  V30 30 O -2.59808 0.5 0 0
M  V30 31 O -2.59808 -1.5 0 0
M  V30 32 O -0.866025 -2.5 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 21
M  V30 7 2 5 6
M  V30 8 1 6 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 2 11 12
M  V30 15 1 11 14
M  V30 16 1 12 13
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 20
M  V30 23 2 18 19
M  V30 24 1 21 22
M  V30 25 1 22 27
M  V30 26 1 22 23
M  V30 27 1 23 24
M  V30 28 1 23 32
M  V30 29 1 24 25
M  V30 30 1 24 31
M  V30 31 1 25 26
M  V30 32 1 25 30
M  V30 33 1 26 27
M  V30 34 1 26 28
M  V30 35 1 28 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
大豆	Soybean	Glycine max
淡豆豉	Fermented Soybean	Semen Sojae Praeparata
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
芫荽	Coriandri Sativi Herba	-

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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