CAS号:19833-12-6-杨梅素-3-O-β-D-葡萄糖苷 - myricetin 3-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	myricetin 3-O-beta-D-glucopyranoside
中文名:	杨梅素-3-O-β-D-葡萄糖苷
CAS编号:	19833-12-6
化学分子式：	C₂₁H₂₀O₁₃
化学分子量：	480.4 g/mol
SMILES：	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
来源：	杨梅
结构类型：	黄酮醇类
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%	3200	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 0.5021 2.3397 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 0.4342 -1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 3.4613 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 4.6274 1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 0.6712 -1.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 3.5464 1.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.8027 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 1.7779 -1.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 1.9762 -1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4016 -1.6021 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 -4.8121 -1.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -2.5311 2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 -4.4691 0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 2.7928 -0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3670 3.8487 0.2979 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6049 1.7803 -1.1274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1294 3.1903 0.9121 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3387 1.2570 -0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0988 4.2254 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 -0.0748 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 -1.2472 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 0.7047 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 0.1163 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.1124 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -2.0900 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 0.7743 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 -1.6924 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -1.9148 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -3.0648 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 0.1925 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.0385 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -3.8635 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 -2.7132 1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 -3.6876 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 2.2887 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 4.5236 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 2.2304 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 2.5873 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 0.6639 0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 4.8242 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 4.8961 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 3.9040 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 5.4279 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 0.0323 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 2.9494 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 -2.6517 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -1.1634 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -3.2089 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 0.6980 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4944 2.2871 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 -2.4499 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 -5.2695 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 -1.8135 3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -4.2055 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 33 1 0 0 0 0 12 53 1 0 0 0 0 13 34 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 28 47 1 0 0 0 0 29 32 2 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1

4.3 InChlKey

FOHXFLPXBUAOJM-LIBJPBHASA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

C1=C(C=C(C(=C1O)O)O)C2=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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 1.11022e-15 0 0
M  V30 2 C -3.4641 -1 0 0
M  V30 3 C -4.33013 -1.5 0 0
M  V30 4 C -5.19615 -1 0 0
M  V30 5 C -5.19615 1.77636e-15 0 0
M  V30 6 C -4.33013 0.5 0 0
M  V30 7 O -4.33013 1.5 0 0
M  V30 8 O -6.06218 0.5 0 0
M  V30 9 O -6.06218 -1.5 0 0
M  V30 10 C -2.59808 -1.5 0 0
M  V30 11 C -1.73205 -1 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 O -1.77636e-15 -1 0 0
M  V30 14 C -0.866025 -2.5 0 0
M  V30 15 C -1.55431e-15 -3 0 0
M  V30 16 C -8.88178e-16 -4 0 0
M  V30 17 C -0.866025 -4.5 0 0
M  V30 18 C -1.73205 -4 0 0
M  V30 19 C -1.73205 -3 0 0
M  V30 20 O -2.59808 -2.5 0 0
M  V30 21 O -0.866025 -5.5 0 0
M  V30 22 O 0.866025 -2.5 0 0
M  V30 23 O -1.73205 6.66134e-16 0 0
M  V30 24 C -0.866025 0.5 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 C 0 2 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 C 0.866025 0.5 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 C 1.73205 1.11022e-16 0 0
M  V30 31 O 2.59808 0.5 0 0
M  V30 32 O 1.73205 2 0 0
M  V30 33 O -4.44089e-16 3 0 0
M  V30 34 O -1.73205 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 1 2 10
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 1 10 20
M  V30 12 2 10 11
M  V30 13 1 11 12
M  V30 14 1 11 23
M  V30 15 2 12 13
M  V30 16 1 12 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 22
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 21
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 23 24
M  V30 27 1 24 29
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 1 25 34
M  V30 31 1 26 27
M  V30 32 1 26 33
M  V30 33 1 27 28
M  V30 34 1 27 32
M  V30 35 1 28 29
M  V30 36 1 28 30
M  V30 37 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
白饭豆	Kidney Bean	Phaseolus vulgaris
荷叶	Lotus leaf	Folium Nelumbinis
横根费菜	Orange Stonecrop Equivalent plant: Sedum aizoon	Sedum kamtschaticum
黄药子	rhizome of Airpotato Yam	Rhizoma Dioscoreae bulbiferae
景天三七	Sedum Aizoon L.	-
沙苑子	Flatstem Milkvetch Seed	Semen Astragali Complati
柿叶	Persimmon Leaf	Diospyros kaki
藤黄	Gamboge Tree Resin	Garcinia morella

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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