CAS号:572-30-5-扁蓄苷 - Avicularin-科华智慧

1. 主信息

英文名:	Avicularin
中文名:	扁蓄苷
CAS编号:	572-30-5
化学分子式：	C₂₀H₁₈O₁₁
化学分子量：	434.3 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O
来源：	杜仲乌药奇蒿胡桃地菍
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	avicularin

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%	560	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 49 52 0 1 0 0 0 0 0999 V2000 1.1573 -2.6276 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -0.7556 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -2.5303 2.1372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -1.2351 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 -5.1458 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 1.7238 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 -2.2393 0.8508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -2.4572 0.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 1.5015 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 3.2613 -2.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 4.6743 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 -2.6298 0.7361 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0212 -1.2765 0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1564 -3.5087 0.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5290 -1.2648 -0.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6922 -4.3642 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -0.1861 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 1.1134 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -1.0501 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -0.3990 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 0.9603 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 2.0455 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 -1.1271 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 1.6017 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 2.2188 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 2.7548 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -0.4835 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.8781 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 3.1008 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 3.6368 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 3.8098 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -3.0373 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.4409 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -4.1425 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -0.6939 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -5.0339 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -3.7499 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.9310 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -0.3766 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -5.7257 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 2.6628 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 1.6753 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 2.6305 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 -1.0430 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3099 4.1827 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -2.7970 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 2.4394 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 3.9062 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 5.0735 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 2 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 28 1 0 0 0 0 9 47 1 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 13 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 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

4.2 InChl

InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1

4.3 InChlKey

BDCDNTVZSILEOY-UXYNSRGZSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.37765 1.59326 0 0
M  V30 2 C 5.24367 1.09326 0 0
M  V30 3 C 5.24367 0.0932634 0 0
M  V30 4 C 4.37765 -0.406737 0 0
M  V30 5 C 3.51162 0.0932634 0 0
M  V30 6 C 3.51162 1.09326 0 0
M  V30 7 C 2.6456 1.59326 0 0
M  V30 8 C 1.77957 1.09326 0 0
M  V30 9 C 0.913545 1.59326 0 0
M  V30 10 O 0.0475201 1.09326 0 0
M  V30 11 C 0.913545 2.59326 0 0
M  V30 12 C 0.0475201 3.09326 0 0
M  V30 13 C 0.0475201 4.09326 0 0
M  V30 14 C 0.913545 4.59326 0 0
M  V30 15 C 1.77957 4.09326 0 0
M  V30 16 C 1.77957 3.09326 0 0
M  V30 17 O 2.6456 2.59326 0 0
M  V30 18 O 0.913545 5.59326 0 0
M  V30 19 O -0.818505 2.59326 0 0
M  V30 20 O 1.77957 0.0932634 0 0
M  V30 21 C 0.913545 -0.406737 0 0
M  V30 22 C 0.809017 -1.40126 0 0
M  V30 23 C -0.169131 -1.60917 0 0
M  V30 24 C -0.669131 -0.743145 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 C -1.66365 -0.638616 0 0
M  V30 27 O -2.07039 0.274929 0 0
M  V30 28 O -0.575867 -2.52272 0 0
M  V30 29 O 1.55216 -2.07039 0 0
M  V30 30 O 4.37765 -1.40674 0 0
M  V30 31 O 6.1097 -0.406737 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 31
M  V30 6 1 4 5
M  V30 7 1 4 30
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 20 21
M  V30 26 1 21 25
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 29
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
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