CAS号:83048-35-5-槲皮素-3-O-桑布双糖苷；槲皮素-3-O-β-D-木糖-(1→2)-β-D-葡萄糖

1. 主信息

英文名:	Quercetin 3-sambubioside
中文名:	槲皮素-3-O-桑布双糖苷；槲皮素-3-O-β-D-木糖-(1→2)-β-D-葡萄糖
CAS编号:	83048-35-5
化学分子式：	C₂₆H₂₈O₁₆
化学分子量：	596.5 g/mol
SMILES：	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
来源：	杜仲
结构类型：	黄酮醇类
其它名称或标识：	quercetin 3-O-beta-xylopyranosyl-(1-2)-O-beta-glucopyranoside quercetin 3-sambubioside

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%	1920	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	4640	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 70 74 0 1 0 0 0 0 0999 V2000 2.5328 -1.1180 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -2.4181 -0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.3550 1.8008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -0.4125 0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -4.0391 -0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 -5.2459 -2.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2784 -0.3533 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 1.8268 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 1.2295 3.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -3.5851 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 1.9613 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -1.2911 1.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 -1.1045 2.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2491 2.4464 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 4.4470 -0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 3.5606 -3.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 -2.0901 -0.1404 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7474 -3.3121 -1.0307 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5405 -4.2500 -0.9997 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7562 -3.4747 -1.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1599 -1.4499 -0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3050 -0.8421 0.7630 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3546 0.2075 0.3942 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 0.6766 1.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1895 1.0378 2.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9840 -4.3686 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -0.0745 2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 0.2141 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 1.2883 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 -0.3165 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6934 0.3939 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 1.8860 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 1.5008 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -0.0296 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9206 2.1929 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 2.8956 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 1.4423 -2.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0480 0.6639 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 1.7731 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 3.4611 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.0080 -3.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 3.0172 -2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -2.4242 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -3.0089 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -4.7605 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -3.0395 -2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -1.0255 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -1.7737 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 1.0661 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.0835 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 1.9794 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 -4.7898 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 -5.1860 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 0.2284 3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -0.9886 3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -4.3033 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -5.9589 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7646 -0.6680 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 1.5682 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.4733 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -2.8580 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 3.0567 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 3.2474 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 0.6640 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9557 0.3409 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 1.6540 -4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 -1.5119 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0905 3.1843 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 4.7195 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 3.1298 -4.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 19 1 0 0 0 0 6 57 1 0 0 0 0 7 23 1 0 0 0 0 7 58 1 0 0 0 0 8 24 1 0 0 0 0 8 59 1 0 0 0 0 9 25 1 0 0 0 0 9 60 1 0 0 0 0 10 26 1 0 0 0 0 10 61 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 30 2 0 0 0 0 13 34 1 0 0 0 0 13 67 1 0 0 0 0 14 39 1 0 0 0 0 14 68 1 0 0 0 0 15 40 1 0 0 0 0 15 69 1 0 0 0 0 16 42 1 0 0 0 0 16 70 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 62 1 0 0 0 0 36 40 1 0 0 0 0 36 63 1 0 0 0 0 37 41 2 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 66 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,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1

4.3 InChlKey

NKFZLEYLWAFYEH-CJNLAGEVSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 -4.5 0 0
M  V30 2 C -3.4641 -4 0 0
M  V30 3 C -3.4641 -3 0 0
M  V30 4 C -2.59808 -2.5 0 0
M  V30 5 C -1.73205 -3 0 0
M  V30 6 O -1.73205 -4 0 0
M  V30 7 O -0.866025 -2.5 0 0
M  V30 8 C -3.33067e-16 -3 0 0
M  V30 9 C -0 -4 0 0
M  V30 10 C 0.866025 -4.5 0 0
M  V30 11 C 1.73205 -4 0 0
M  V30 12 O 1.73205 -3 0 0
M  V30 13 C 0.866025 -2.5 0 0
M  V30 14 O 0.866025 -1.5 0 0
M  V30 15 C 1.73205 -1 0 0
M  V30 16 C 1.73205 -0 0 0
M  V30 17 O 2.59808 0.5 0 0
M  V30 18 C 3.4641 -0 0 0
M  V30 19 C 4.33013 0.5 0 0
M  V30 20 C 5.19615 -0 0 0
M  V30 21 C 5.19615 -1 0 0
M  V30 22 C 4.33013 -1.5 0 0
M  V30 23 C 3.4641 -1 0 0
M  V30 24 C 2.59808 -1.5 0 0
M  V30 25 O 2.59808 -2.5 0 0
M  V30 26 O 4.33013 -2.5 0 0
M  V30 27 O 6.06218 0.5 0 0
M  V30 28 C 0.866025 0.5 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 C 5.55112e-16 2 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C 0 0 0 0
M  V30 34 O -1.73205 2 0 0
M  V30 35 O 1.11022e-16 3 0 0
M  V30 36 C 2.59808 -4.5 0 0
M  V30 37 O 2.59808 -5.5 0 0
M  V30 38 O 0.866025 -5.5 0 0
M  V30 39 O -0.866025 -4.5 0 0
M  V30 40 O -2.59808 -1.5 0 0
M  V30 41 O -4.33013 -2.5 0 0
M  V30 42 O -4.33013 -4.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 42
M  V30 5 1 3 4
M  V30 6 1 3 41
M  V30 7 1 4 5
M  V30 8 1 4 40
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 39
M  V30 16 1 10 11
M  V30 17 1 10 38
M  V30 18 1 11 12
M  V30 19 1 11 36
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 24
M  V30 24 2 15 16
M  V30 25 1 16 17
M  V30 26 1 16 28
M  V30 27 1 17 18
M  V30 28 1 18 23
M  V30 29 2 18 19
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 27
M  V30 33 1 21 22
M  V30 34 2 22 23
M  V30 35 1 22 26
M  V30 36 1 23 24
M  V30 37 2 24 25
M  V30 38 1 28 33
M  V30 39 2 28 29
M  V30 40 1 29 30
M  V30 41 2 30 31
M  V30 42 1 30 35
M  V30 43 1 31 32
M  V30 44 1 31 34
M  V30 45 2 32 33
M  V30 46 1 36 37
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
杜仲叶	Eucommiae Folium	-
枇杷叶	Loquat Leaf	Folium Eriobotryae

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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