CAS号:18609-17-1-白麻苷 - Quosp-科华智慧

1. 主信息

英文名:	Quosp
中文名:	白麻苷
CAS编号:	18609-17-1
化学分子式：	C₂₇H₃₀O₁₇
化学分子量：	626.5 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
来源：	罗布麻杜仲三七枸杞白麻
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	quercetin-3-O-sophoroside QUOSP

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%	720	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 74 78 0 1 0 0 0 0 0999 V2000 2.4336 -1.0890 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 -2.3994 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -0.3719 1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -4.0057 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -0.4084 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 -5.1897 -2.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -0.3345 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 1.8415 0.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 1.1859 3.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 -3.5516 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 -0.8361 3.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 1.9805 -0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -1.3177 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -1.1481 2.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3171 2.4364 0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 4.4815 -0.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 3.6463 -3.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -2.0685 -0.4276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6277 -3.2726 -1.3497 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4246 -4.2138 -1.2892 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2511 -0.8336 0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2827 0.2258 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0629 -1.4266 -0.6304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8821 -3.4371 -1.4675 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1057 0.6690 1.2514 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2054 1.0037 2.4406 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1982 -0.1209 2.6928 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1019 -4.3366 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 0.2410 3.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 0.2185 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 1.3073 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -0.3292 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 0.3817 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 1.9224 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 1.5045 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 -0.0572 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 2.1974 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 2.9228 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 1.5045 -2.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 0.6371 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 1.7623 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 3.5048 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 2.0867 -3.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 3.0866 -2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 -2.4227 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -2.9489 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -4.7430 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -1.7716 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 1.0904 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 -0.9827 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -2.9825 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 -0.0983 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 1.9509 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -1.0483 2.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -4.7659 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -5.1425 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 1.1300 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 0.4132 4.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -4.2876 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -5.9094 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5965 -1.1042 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 2.1060 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 1.6293 4.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 -4.1412 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.9845 3.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 3.0744 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 3.2544 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.7338 -3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9556 0.2966 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 1.7527 -4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -1.5530 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9947 1.9989 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 4.7680 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 3.2326 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 60 1 0 0 0 0 7 22 1 0 0 0 0 7 61 1 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 26 1 0 0 0 0 9 63 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 29 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 32 2 0 0 0 0 14 36 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 72 1 0 0 0 0 16 42 1 0 0 0 0 16 73 1 0 0 0 0 17 44 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 1 0 0 0 0 38 67 1 0 0 0 0 39 43 2 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

4.3 InChlKey

RDUAJIJVNHKTQC-UJECXLDQSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -4 0 0
M  V30 2 C -0.866025 -4.5 0 0
M  V30 3 C -0.866025 -5.5 0 0
M  V30 4 C -1.73205 -6 0 0
M  V30 5 C -2.59808 -5.5 0 0
M  V30 6 C -2.59808 -4.5 0 0
M  V30 7 C -3.4641 -4 0 0
M  V30 8 C -3.4641 -3 0 0
M  V30 9 C -4.33013 -2.5 0 0
M  V30 10 O -4.33013 -1.5 0 0
M  V30 11 C -5.19615 -3 0 0
M  V30 12 C -6.06218 -2.5 0 0
M  V30 13 C -6.9282 -3 0 0
M  V30 14 C -6.9282 -4 0 0
M  V30 15 C -6.06218 -4.5 0 0
M  V30 16 C -5.19615 -4 0 0
M  V30 17 O -4.33013 -4.5 0 0
M  V30 18 O -7.79423 -4.5 0 0
M  V30 19 O -6.06218 -1.5 0 0
M  V30 20 O -2.59808 -2.5 0 0
M  V30 21 C -2.59808 -1.5 0 0
M  V30 22 C -1.73205 -1 0 0
M  V30 23 C -1.73205 1.66533e-16 0 0
M  V30 24 C -2.59808 0.5 0 0
M  V30 25 C -3.4641 3.33067e-16 0 0
M  V30 26 O -3.4641 -1 0 0
M  V30 27 C -4.33013 0.5 0 0
M  V30 28 O -4.33013 1.5 0 0
M  V30 29 O -2.59808 1.5 0 0
M  V30 30 O -0.866025 0.5 0 0
M  V30 31 O -0.866025 -1.5 0 0
M  V30 32 C -7.4634e-16 -1 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C 1.73205 -1 0 0
M  V30 35 C 1.73205 7.21645e-16 0 0
M  V30 36 C 0.866025 0.5 0 0
M  V30 37 O 0 -0 0 0
M  V30 38 C 0.866025 1.5 0 0
M  V30 39 O 1.73205 2 0 0
M  V30 40 O 2.59808 0.5 0 0
M  V30 41 O 2.59808 -1.5 0 0
M  V30 42 O 0.866025 -2.5 0 0
M  V30 43 O -1.73205 -7 0 0
M  V30 44 O -4.03395e-15 -6 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 31 32
M  V30 38 1 32 37
M  V30 39 1 32 33
M  V30 40 1 33 34
M  V30 41 1 33 42
M  V30 42 1 34 35
M  V30 43 1 34 41
M  V30 44 1 35 36
M  V30 45 1 35 40
M  V30 46 1 36 37
M  V30 47 1 36 38
M  V30 48 1 38 39
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
女贞子	fruit of Glossy privet	Fructus Ligustri lucidi
枇杷叶	Loquat Leaf	Folium Eriobotryae
桑白皮	Cortex Mori	-
月季花	Chinese rose flower	Flos Rosae chinensis

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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