CAS号:27208-80-6-虎杖苷 - Polydatin-科华智慧

1. 主信息

英文名:	Polydatin
中文名:	虎杖苷
CAS编号:	27208-80-6
化学分子式：	C₂₀H₂₂O₈
化学分子量：	390.4 g/mol
SMILES：	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	锁阳虎杖香附子苎麻短萼仪花
结构类型：	二苯乙烯类
其它名称或标识：	3,4,5-trihydroxystilbene-3-beta-monoglucoside 3,4,5-TSG 3-hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-beta-D-glucoside 5,4'-dihydroxystilbene-3-O-beta-D-Glcp piceid

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%	70	点击购买	2-8℃	现货	-
科华智慧	1g	≥95%(HPLC)	52	点击购买	2-8℃	现货	-
科华智慧	5g	≥95%(HPLC)	96	点击购买	2-8℃	现货	-
科华智慧	25g	≥95%(HPLC)	384	点击购买	2-8℃	现货	-
科华智慧	100g	≥95%(HPLC)	1030	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 50 52 0 1 0 0 0 0 0999 V2000 2.1258 -1.0258 0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.8171 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -3.7489 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.2473 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 0.9239 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.8473 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 5.4245 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5836 -1.9718 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -2.6167 -0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7236 -1.4699 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3459 -2.2098 -0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3532 -0.1635 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8481 0.0953 0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4299 -3.2957 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 2.0074 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.4400 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 3.3427 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 2.2153 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.1178 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 3.5542 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 1.6276 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.3015 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -0.2956 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.4866 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -1.6282 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 -0.0794 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -2.1944 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 -1.4199 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.3458 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -2.9087 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -2.0121 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -0.1810 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 0.2889 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -3.4982 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -4.2289 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.6562 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -3.5016 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.9579 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -2.0328 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.4109 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 3.7801 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.1635 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.3505 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -0.4244 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 5.8084 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 1.5262 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -2.2441 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 0.5271 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 -3.2397 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -2.9052 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 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-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

4.3 InChlKey

HSTZMXCBWJGKHG-CUYWLFDKSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 28 30 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 2.5 0 0
M  V30 2 C -2.59808 1.5 0 0
M  V30 3 C -3.4641 1 0 0
M  V30 4 C -4.33013 1.5 0 0
M  V30 5 C -4.33013 2.5 0 0
M  V30 6 C -3.4641 3 0 0
M  V30 7 C -3.4641 4 0 0
M  V30 8 C -2.59808 4.5 0 0
M  V30 9 C -1.73205 4 0 0
M  V30 10 C -0.866025 4.5 0 0
M  V30 11 C -9.54792e-15 4 0 0
M  V30 12 C -7.54952e-15 3 0 0
M  V30 13 C -0.866025 2.5 0 0
M  V30 14 C -1.73205 3 0 0
M  V30 15 O -0.866025 1.5 0 0
M  V30 16 C -2.72005e-15 1 0 0
M  V30 17 C 0.866025 1.5 0 0
M  V30 18 C 1.73205 1 0 0
M  V30 19 C 1.73205 3.77476e-15 0 0
M  V30 20 C 0.866025 -0.5 0 0
M  V30 21 O 0 -0 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 O 1.73205 -2 0 0
M  V30 24 O 2.59808 -0.5 0 0
M  V30 25 O 2.59808 1.5 0 0
M  V30 26 O 0.866025 2.5 0 0
M  V30 27 O 0.866025 4.5 0 0
M  V30 28 O -3.4641 -3.55271e-15 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 28
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 27
M  V30 16 1 12 13
M  V30 17 2 13 14
M  V30 18 1 13 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 17 26
M  V30 24 1 18 19
M  V30 25 1 18 25
M  V30 26 1 19 20
M  V30 27 1 19 24
M  V30 28 1 20 21
M  V30 29 1 20 22
M  V30 30 1 22 23
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
防己叶菝葜	Gansu Greenbrier	Smilax menispermoidea
甘遂	root of Gansui	Radix Kansui
枸骨叶	Folium Ilicis Cornutae	-
何首乌	Tuber Fleeceflower	Polygonum multiflorum
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati
虎杖叶	Japanese Fleeceflower Leaf	Polygonum cuspidatum
毛脉蓼	-	Pleuropterus ciliinervis
美商陆	American Pokeweed	Phytolacca americana [Syn. Phytolacca decandra ]
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
青梅	Rassak Vatica	Vatica rassak

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7. 相关靶点

基因靶点	靶点位置	参考文献
BAX	19q13.33	28676456
CALM3	19q13.32	28676456
G6PD	Xq28	29760380
GCK	7p13	26833058
ICAM1	19p13.2	28676456
IL1B	2q14.1	28676456
KEAP1	19p13.2	30014902
LDLR	19p13.2	26833058
MIR200A	1p36.33	30014902
NFE2L2	2q31.2	30014902

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8. 相关疾病

疾病名称	疾病类型	参考文献
Abdominal Pain	phenotype	28164346
Heart Diseases	group	22921781
Inflammation	phenotype	30014902
Inflammation	phenotype	28676456
Insulin Resistance	phenotype	26833058
Irritable Bowel Syndrome	disease	28164346
Myocardial Reperfusion Injury	phenotype	27340138
Neoplasm Metastasis	phenotype	29760380
Neoplasms	group	29760380

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