CAS号:529-59-9-染料木苷 - Genistin-科华智慧

1. 主信息

英文名:	Genistin
中文名:	染料木苷
CAS编号:	529-59-9
化学分子式：	C₂₁H₂₀O₁₀
化学分子量：	432.4 g/mol
SMILES：	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	葛麻姆密花豆白英红车轴草射干
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	genistein 7-O-glucoside genistin

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%	120	点击购买	-20℃	现货	-
科华智慧	1g	≥98%	720	点击购买	-20℃	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 3.5881 0.6766 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -1.5149 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 -0.4818 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 2.0947 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -2.4581 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 3.1909 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -0.2986 -1.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -1.2086 2.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.5085 1.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9122 0.9083 0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 -0.2047 0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9375 1.2611 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1972 -1.1363 -0.4411 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5227 1.5626 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8198 -0.6880 0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0969 2.9883 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -1.2599 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.9034 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 -1.3579 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.6453 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -0.7433 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -1.0998 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -0.4622 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.1094 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -0.0596 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 0.1563 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 -0.8906 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 1.4572 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -0.6379 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 1.7101 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5831 0.6625 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -0.3931 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 1.4853 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -1.1869 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 1.4363 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 -0.8178 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 3.7281 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 3.1592 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 0.1331 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 1.9073 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -2.7207 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 2.5235 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.8272 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -1.6541 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 0.1814 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -1.4629 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -1.9098 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 2.2844 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 -1.4627 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0057 2.7250 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3999 0.0709 0.0943 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 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 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 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 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 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 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-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/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

ZCOLJUOHXJRHDI-CMWLGVBASA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)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 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 -7.79423 -1.5 0 0
M  V30 4 C -7.79423 -0.5 0 0
M  V30 5 C -6.9282 -8.43769e-15 0 0
M  V30 6 C -6.06218 -0.5 0 0
M  V30 7 C -5.19615 -7.54952e-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 -2.59808 1.5 0 0
M  V30 12 C -1.73205 1 0 0
M  V30 13 C -1.73205 -2.66454e-15 0 0
M  V30 14 C -2.59808 -0.5 0 0
M  V30 15 C -3.4641 -5.10703e-15 0 0
M  V30 16 C -4.33013 -0.5 0 0
M  V30 17 O -4.33013 -1.5 0 0
M  V30 18 O -2.59808 -1.5 0 0
M  V30 19 O -0.866025 1.5 0 0
M  V30 20 C -2.33147e-15 1 0 0
M  V30 21 C 0.866025 1.5 0 0
M  V30 22 C 1.73205 1 0 0
M  V30 23 C 1.73205 3.66374e-15 0 0
M  V30 24 C 0.866025 -0.5 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 C 0.866025 -1.5 0 0
M  V30 27 O 6.10623e-15 -2 0 0
M  V30 28 O 2.59808 -0.5 0 0
M  V30 29 O 2.59808 1.5 0 0
M  V30 30 O 0.866025 2.5 0 0
M  V30 31 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 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 16
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 12 19
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 18
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 19 20
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 30
M  V30 28 1 22 23
M  V30 29 1 22 29
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
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
淡豆豉	Fermented Soybean	Semen Sojae Praeparata
葛花	flower bud of lobed kudzuvine	flos puerariae lobatae
光亮黄檀	Shining Rosewood	Dalbergia nitidula
黑豆	Black bean	Semen Glycine Max
槐角	pod of Japanese pagodatree	fructus Sophorae
黄羽扇豆	Yellow Lupin	Lupinus luteus
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
射干	Blackberrylily Rhizome	Rhizoma Belamcandae

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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