CAS号:392274-22-5-氧化白藜芦醇-2-O-β-D-吡喃葡萄糖苷 - Oxyresveratrol 2-O-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Oxyresveratrol 2-O-beta-D-glucopyranoside
中文名:	氧化白藜芦醇-2-O-β-D-吡喃葡萄糖苷
CAS编号:	392274-22-5
化学分子式：	C₂₀H₂₂O₉
化学分子量：	406.4 g/mol
SMILES：	C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)C=CC3=CC(=CC(=C3)O)O
来源：	桑
结构类型：	二苯乙烯类
其它名称或标识：	oxyresveratrol 2-O-beta-D-glucopyranoside

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	10mg	HPLC≥98.5%	2800	点击购买	-20℃	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 1.9068 -0.6008 -0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.5245 1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -3.9877 1.3804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 -3.6535 -1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -1.3824 2.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.2334 -3.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 4.6815 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 -0.9773 -2.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 -1.6139 2.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.7166 0.7583 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8401 -2.8366 -0.7054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4367 -1.6598 1.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7797 -1.4583 -1.3679 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3722 -0.3558 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2461 -1.5405 -2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 1.7524 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 2.1591 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 2.5961 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 3.4169 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 3.8540 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 1.2931 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 4.2643 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 1.2595 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.3695 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 -0.2013 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.1202 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -0.7231 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -1.0446 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -1.3055 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -2.4928 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -3.3349 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -2.0399 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -0.9941 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 0.0996 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.9419 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -2.1596 -3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -4.6380 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -3.2156 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 -1.0449 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 0.3088 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 2.2999 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 3.7803 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 0.6175 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 5.2436 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 1.9009 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 5.5080 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -0.0001 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.5716 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4293 -1.9628 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 -0.4934 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -1.3279 3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 12 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 20 1 0 0 0 0 7 46 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 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 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 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 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-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-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)28-15-8-12(22)4-3-11(15)2-1-10-5-13(23)7-14(24)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

4.3 InChlKey

UPUMEBJDZQEUFC-CUYWLFDKSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)C=CC3=CC(=CC(=C3)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C=C/C3=CC(=CC(=C3)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 -3.4641 3 0 0
M  V30 2 C -2.59808 2.5 0 0
M  V30 3 C -2.59808 1.5 0 0
M  V30 4 C -3.4641 1 0 0
M  V30 5 C -4.33013 1.5 0 0
M  V30 6 C -4.33013 2.5 0 0
M  V30 7 O -5.19615 3 0 0
M  V30 8 O -3.4641 6.66134e-16 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 C -5.19615 6.38378e-16 0 0
M  V30 11 C -6.06218 -0.5 0 0
M  V30 12 C -6.06218 -1.5 0 0
M  V30 13 C -5.19615 -2 0 0
M  V30 14 O -4.33013 -1.5 0 0
M  V30 15 C -5.19615 -3 0 0
M  V30 16 O -6.06218 -3.5 0 0
M  V30 17 O -6.9282 -2 0 0
M  V30 18 O -6.9282 1.05471e-15 0 0
M  V30 19 O -5.19615 1 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -6.47808e-16 1 0 0
M  V30 23 C 0.866025 1.5 0 0
M  V30 24 C 1.73205 1 0 0
M  V30 25 C 1.73205 1.249e-15 0 0
M  V30 26 C 0.866025 -0.5 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O 0.866025 -1.5 0 0
M  V30 29 O 2.59808 1.5 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 20
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 8 9
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 19
M  V30 15 1 11 12
M  V30 16 1 11 18
M  V30 17 1 12 13
M  V30 18 1 12 17
M  V30 19 1 13 14
M  V30 20 1 13 15
M  V30 21 1 15 16
M  V30 22 2 20 21
M  V30 23 1 21 22
M  V30 24 1 22 27
M  V30 25 2 22 23
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 1 24 29
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 26 28
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

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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