CAS号:94356-26-0-白皮杉醇-3'-O-葡萄糖苷 - Piceatannol 3'-O-glucoside-科华智慧

1. 主信息

英文名:	Piceatannol 3'-O-glucoside
中文名:	白皮杉醇-3'-O-葡萄糖苷
CAS编号:	94356-26-0
化学分子式：	C₂₀H₂₂O₉
化学分子量：	406.4 g/mol
SMILES：	C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	塔黄
结构类型：	二苯乙烯类
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	20mg	HPLC≥98%	1080	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 51 53 0 1 0 0 0 0 0999 V2000 -2.1960 -0.9857 -0.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1132 -1.8984 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0232 -3.7731 0.9307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 1.2748 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 0.8710 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -2.7479 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 3.9300 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3704 -3.2966 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 0.9114 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 -1.5132 0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8389 -2.6303 0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3779 -2.1803 0.1748 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4462 -0.1925 -0.1351 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9492 0.1105 -0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4324 -3.2353 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 2.0641 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 1.5232 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 3.3934 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 2.3180 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 4.1883 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4974 3.6505 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 1.7576 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 0.4368 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -0.1314 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 0.6719 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -1.4576 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -1.9950 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 0.1345 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -1.1990 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 -1.3943 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -2.9241 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -1.9796 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 -0.2141 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 0.3070 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -3.4382 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 -4.1739 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 -2.7455 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -3.5240 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 0.9081 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -1.9315 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 0.4999 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 5.2277 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 4.2851 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 2.4981 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 4.8609 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.3059 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 1.7072 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -2.0799 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 -1.6242 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 -3.6969 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9249 0.3787 0.7424 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 37 1 0 0 0 0 3 11 1 0 0 0 0 3 38 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 39 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 28 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

4.3 InChlKey

UMGCIIXWEFTPOC-CUYWLFDKSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 4.33013 0.5 0 0
M  V30 3 C 3.4641 -9.76996e-15 0 0
M  V30 4 C 2.59808 0.5 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 0 0
M  V30 9 C 5.19615 3 0 0
M  V30 10 C 6.06218 3.5 0 0
M  V30 11 C 6.9282 3 0 0
M  V30 12 C 6.9282 2 0 0
M  V30 13 C 6.06218 1.5 0 0
M  V30 14 C 5.19615 2 0 0
M  V30 15 O 6.06218 0.5 0 0
M  V30 16 O 7.79423 3.5 0 0
M  V30 17 O 1.73205 -4.996e-15 0 0
M  V30 18 C 0.866025 0.5 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 5.44009e-15 2 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -0.866025 0.5 0 0
M  V30 23 O 0 -0 0 0
M  V30 24 C -1.73205 6.21725e-15 0 0
M  V30 25 O -2.59808 0.5 0 0
M  V30 26 O -1.73205 2 0 0
M  V30 27 O 8.65974e-15 3 0 0
M  V30 28 O 1.73205 2 0 0
M  V30 29 O 3.4641 -1 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 29
M  V30 6 1 4 5
M  V30 7 1 4 17
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 14
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 16
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 13 15
M  V30 20 1 17 18
M  V30 21 1 18 23
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 19 28
M  V30 25 1 20 21
M  V30 26 1 20 27
M  V30 27 1 21 22
M  V30 28 1 21 26
M  V30 29 1 22 23
M  V30 30 1 22 24
M  V30 31 1 24 25
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
枸骨叶	Folium Ilicis Cornutae	-
何首乌	Tuber Fleeceflower	Polygonum multiflorum
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
唐古特大黄	Tangut Rhubarb	Rheum tanguticum
掌叶大黄	Sorrel Rhubarb	Rheum palmatum

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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