CAS号:552-66-9-大豆苷 - Daidzin-科华智慧

1. 主信息

英文名:	Daidzin
中文名:	大豆苷
CAS编号:	552-66-9
化学分子式：	C₂₁H₂₀O₉
化学分子量：	416.4 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	补骨脂葛麻姆刺五加白英红车轴草
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	7-O-glucosyl-4'-hydroxyisoflavone daidzin

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%	98	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	1584	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 50 53 0 1 0 0 0 0 0999 V2000 3.6165 0.5475 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -1.6578 -0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4211 -0.5749 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 2.1958 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -2.3504 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 3.1562 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -0.5806 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 -0.3260 -2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8535 0.9353 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -0.1513 0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8738 1.1922 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1086 -1.2063 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3943 1.5840 0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6759 -0.6751 0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1499 2.8627 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -1.3583 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 -1.1153 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 -1.2965 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -0.8104 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -0.7483 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 -0.9910 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -0.4198 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -0.1975 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -0.2962 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 0.0991 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 1.4226 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7138 -0.9425 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 1.7033 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0799 -0.6617 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5207 0.6612 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 -0.0476 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 1.1196 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 -1.5397 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 1.7461 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -0.5168 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 2.7453 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 3.7174 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 0.1216 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 2.9698 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.9946 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 2.3911 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.1781 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -1.4847 -2.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 -0.9470 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -0.1592 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 2.2460 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -1.9790 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9256 2.7382 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7962 -1.4777 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9774 1.8995 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 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 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 44 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 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 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 30 1 0 0 0 0 29 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

KYQZWONCHDNPDP-QNDFHXLGSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 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 -7.79423 -1.5 0 0
M  V30 4 C -7.79423 -0.5 0 0
M  V30 5 C -6.9282 -6.66134e-15 0 0
M  V30 6 C -6.06218 -0.5 0 0
M  V30 7 C -5.19615 -5.32907e-15 0 0
M  V30 8 C -5.19615 1 0 0
M  V30 9 O -4.33013 1.5 0 0
M  V30 10 C -3.4641 1 0 0
M  V30 11 C -3.4641 -3.33067e-15 0 0
M  V30 12 C -4.33013 -0.5 0 0
M  V30 13 O -4.33013 -1.5 0 0
M  V30 14 C -2.59808 -0.5 0 0
M  V30 15 C -1.73205 -1.33227e-15 0 0
M  V30 16 C -1.73205 1 0 0
M  V30 17 C -2.59808 1.5 0 0
M  V30 18 O -0.866025 1.5 0 0
M  V30 19 C -1.72085e-15 1 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 C 1.73205 1 0 0
M  V30 22 C 1.73205 3.10862e-15 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 O -0 -0 0 0
M  V30 25 C 0.866025 -1.5 0 0
M  V30 26 O 1.11022e-16 -2 0 0
M  V30 27 O 2.59808 -0.5 0 0
M  V30 28 O 2.59808 1.5 0 0
M  V30 29 O 0.866025 2.5 0 0
M  V30 30 O -8.66025 -2 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 30
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 17
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 11 14
M  V30 17 2 12 13
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 18 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 29
M  V30 27 1 21 22
M  V30 28 1 21 28
M  V30 29 1 22 23
M  V30 30 1 22 27
M  V30 31 1 23 24
M  V30 32 1 23 25
M  V30 33 1 25 26
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
川贝母	Bulb of Tendrilleaf Fritillary	Bulbus Fritillariae Cirrhosae
川牛膝	root of Medicil cyathula	Radix Cyathulae
大豆	Soybean	Glycine max
淡豆豉	Fermented Soybean	Semen Sojae Praeparata
豆油	Soybean Oil	Glycine max
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
粉葛	Thomson Kudzuvine	Pueraria lobata var. thomsonii
甘葛藤根	Thomson Kudzuvine Root	Pueraria thomsonii
葛根	root of lobed kudzuvine	Radix Puerariae
葛谷	Semen Puerariae lobatae	-

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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