CAS号:1195968-02-5-4''-甲氧基大豆苷 - 4''-methyloxy-Daidzin-科华智慧

1. 主信息

英文名:	4''-methyloxy-Daidzin
中文名:	4''-甲氧基大豆苷
CAS编号:	1195968-02-5
化学分子式：	C₂₂H₂₂O₉
化学分子量：	430.4 g/mol
SMILES：	COC1C(OC(C(C1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)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%	1280	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 53 56 0 1 0 0 0 0 0999 V2000 3.3751 0.3350 -0.5951 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 2.0251 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1453 -0.7740 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -1.8260 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -2.4155 1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 2.9346 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -0.4471 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -0.5142 -2.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0862 1.1268 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 0.9768 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8146 -0.2899 0.7859 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1811 1.4073 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8163 -1.3681 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3991 -0.8043 0.2616 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9738 2.6008 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -1.5085 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7961 1.9088 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -1.1328 0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.5601 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -0.8093 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -0.8608 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -1.2364 -1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -0.5105 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -0.1429 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 -0.1436 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 0.1899 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 1.4380 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 -0.7432 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 1.7529 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3317 -0.4284 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7602 0.8196 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 0.7773 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -0.0619 1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 1.6871 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 -1.8201 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 -0.5254 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 2.3511 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 3.4721 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.0099 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -2.0344 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3285 1.2533 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 1.5876 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2462 2.9014 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 3.6925 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -1.1060 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -1.8516 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -1.2822 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 0.0974 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 2.1811 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -1.7227 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 2.7271 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0466 -1.1645 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5844 0.3672 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 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 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 23 2 0 0 0 0 9 31 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 47 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 48 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 49 1 0 0 0 0 28 30 2 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 31 1 0 0 0 0 30 52 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-3-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C22H22O9/c1-28-21-17(9-23)31-22(20(27)19(21)26)30-13-6-7-14-16(8-13)29-10-15(18(14)25)11-2-4-12(24)5-3-11/h2-8,10,17,19-24,26-27H,9H2,1H3/t17-,19-,20-,21-,22-/m1/s1

4.3 InChlKey

BVKFFAQGFXJQBI-MSEOUXRUSA-N

4.4 Canonical SMILES

COC1C(OC(C(C1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO

4.5 lsomeric SMILES

CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)CO

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 8.66025 -4.996e-15 0 0
M  V30 2 O 8.66025 1 0 0
M  V30 3 C 7.79423 1.5 0 0
M  V30 4 C 6.9282 1 0 0
M  V30 5 O 6.06218 1.5 0 0
M  V30 6 C 6.06218 2.5 0 0
M  V30 7 C 6.9282 3 0 0
M  V30 8 C 7.79423 2.5 0 0
M  V30 9 O 8.66025 3 0 0
M  V30 10 O 6.9282 4 0 0
M  V30 11 O 5.19615 3 0 0
M  V30 12 C 4.33013 2.5 0 0
M  V30 13 C 4.33013 1.5 0 0
M  V30 14 C 3.4641 1 0 0
M  V30 15 C 2.59808 1.5 0 0
M  V30 16 C 2.59808 2.5 0 0
M  V30 17 C 3.4641 3 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 O 0.866025 1.5 0 0
M  V30 20 C 1.73205 -2.55351e-15 0 0
M  V30 21 C 2.59808 -0.5 0 0
M  V30 22 O 3.4641 -6.21725e-15 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 3.84593e-16 -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 C 6.9282 -4.88498e-15 0 0
M  V30 31 O 6.06218 -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 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 30
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 1 14 22
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 18
M  V30 21 2 16 17
M  V30 22 2 18 19
M  V30 23 1 18 20
M  V30 24 2 20 21
M  V30 25 1 20 23
M  V30 26 1 21 22
M  V30 27 1 23 28
M  V30 28 2 23 24
M  V30 29 1 24 25
M  V30 30 2 25 26
M  V30 31 1 26 27
M  V30 32 1 26 29
M  V30 33 2 27 28
M  V30 34 1 30 31
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