CAS号:950910-16-4-4''-甲氧基染料木苷 - 4''-methyloxy-Genistin-科华智慧

1. 主信息

英文名:	4''-methyloxy-Genistin
中文名:	4''-甲氧基染料木苷
CAS编号:	950910-16-4
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	COC1C(OC(C(C1O)O)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)CO
来源：	-
结构类型：	-
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	5mg	HPLC≥98%	2400	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 3.3950 0.3803 -0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 2.0947 0.6023 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1851 -0.6966 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.7934 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -2.3727 1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 2.9750 -0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5359 -0.4852 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -1.2856 -3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -0.5988 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9948 1.3182 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 1.0431 0.0266 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8501 -0.2301 0.8522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1915 1.4569 -0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8619 -1.3155 0.4252 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4376 -0.7673 0.3373 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9645 2.6573 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -1.4898 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8019 1.9981 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -1.1352 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -1.5351 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -0.8258 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -0.8708 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -1.2260 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -0.5432 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -0.1596 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -0.1620 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 0.2284 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9121 -0.4905 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 1.3138 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2579 -0.1240 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7589 1.6802 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 0.9613 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 0.8581 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -0.0142 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 1.7223 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 -1.7542 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -0.5029 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 2.4215 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 3.5319 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2882 -0.9216 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -2.0035 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3461 1.3418 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 1.6893 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2410 2.9948 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 3.7376 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -1.1139 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -1.8116 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 0.1066 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.0315 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 -1.3431 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 1.8882 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9721 -0.6886 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0760 2.5281 -0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 2.0880 -0.1622 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 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 23 1 0 0 0 0 8 49 1 0 0 0 0 9 24 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 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 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 19 1 0 0 0 0 17 20 2 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 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 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

7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C22H22O10/c1-29-21-16(8-23)32-22(20(28)19(21)27)31-12-6-14(25)17-15(7-12)30-9-13(18(17)26)10-2-4-11(24)5-3-10/h2-7,9,16,19-25,27-28H,8H2,1H3/t16-,19-,20-,21-,22-/m1/s1

4.3 InChlKey

DQFZFJHZGAOITN-YCDQRNBNSA-N

4.4 Canonical SMILES

COC1C(OC(C(C1O)O)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)CO

4.5 lsomeric SMILES

CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O)CO

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 -9.52628 1.5 0 0
M  V30 2 O -9.52628 0.5 0 0
M  V30 3 C -8.66025 9.13158e-15 0 0
M  V30 4 C -7.79423 0.5 0 0
M  V30 5 O -6.9282 7.66054e-15 0 0
M  V30 6 C -6.9282 -1 0 0
M  V30 7 C -7.79423 -1.5 0 0
M  V30 8 C -8.66025 -1 0 0
M  V30 9 O -9.52628 -1.5 0 0
M  V30 10 O -7.79423 -2.5 0 0
M  V30 11 O -6.06218 -1.5 0 0
M  V30 12 C -5.19615 -1 0 0
M  V30 13 C -5.19615 5.19029e-15 0 0
M  V30 14 C -4.33013 0.5 0 0
M  V30 15 C -3.4641 3.05311e-15 0 0
M  V30 16 C -3.4641 -1 0 0
M  V30 17 C -4.33013 -1.5 0 0
M  V30 18 O -2.59808 -1.5 0 0
M  V30 19 C -1.73205 -1 0 0
M  V30 20 C -1.73205 2.13718e-15 0 0
M  V30 21 C -2.59808 0.5 0 0
M  V30 22 O -2.59808 1.5 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 C 1.05763e-15 2 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O 1.73205 2 0 0
M  V30 30 O -4.33013 1.5 0 0
M  V30 31 C -7.79423 1.5 0 0
M  V30 32 O -6.9282 2 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 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 31
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 11
M  V30 10 1 7 8
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 1 11 12
M  V30 14 1 12 17
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 30
M  V30 19 1 15 21
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 23 28
M  V30 29 2 23 24
M  V30 30 1 24 25
M  V30 31 2 25 26
M  V30 32 1 26 27
M  V30 33 1 26 29
M  V30 34 2 27 28
M  V30 35 1 31 32
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