CAS号:82475-03-4-黄芩苷甲酯 - Baicalin methyl ester-科华智慧

1. 主信息

英文名:	Baicalin methyl ester
中文名:	黄芩苷甲酯
CAS编号:	82475-03-4
化学分子式：	C₂₂H₂₀O₁₁
化学分子量：	460.4 g/mol
SMILES：	COC(=O)C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O
来源：	-
结构类型：	黄酮类
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	10mg	HPLC≥95%	1408	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 53 56 0 1 0 0 0 0 0999 V2000 2.8012 -0.1020 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -1.0467 1.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9616 1.2386 2.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 2.3926 -0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 0.5232 3.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 1.6338 -2.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -0.4514 -2.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 0.3081 0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 -3.4895 0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -4.0625 -0.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 -3.2251 -1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 1.3253 1.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8491 1.1996 0.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7734 0.2163 2.0743 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5036 1.0058 -0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4905 0.0841 1.2532 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6854 0.6194 -2.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 -1.3334 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 -0.3826 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.5642 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 -0.6653 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -1.8952 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 -2.8500 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1175 -2.1673 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 1.3954 -4.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 0.0582 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -1.0872 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 1.1687 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 0.9035 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 2.4896 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0749 1.9523 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 3.5383 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6212 3.2696 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 2.3133 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 0.3719 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3122 -0.7393 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 1.8996 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 0.9889 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 1.4056 3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 3.1349 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 0.5143 3.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 0.5719 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 0.5310 -4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 1.2420 -4.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 2.2775 -4.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 -1.2753 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -3.1159 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -4.1410 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 -0.1094 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 2.7285 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1403 1.7434 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 4.5643 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3333 4.0861 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 17 2 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 20 1 0 0 0 0 9 47 1 0 0 0 0 10 23 1 0 0 0 0 10 48 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate

4.2 InChl

InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)32-13-8-12-14(16(25)15(13)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,17-20,22,24-28H,1H3/t17-,18-,19+,20-,22+/m0/s1

4.3 InChlKey

AOWRAYJMTOYETH-SXFAUFNYSA-N

4.4 Canonical SMILES

COC(=O)C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O

4.5 lsomeric SMILES

COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.66025 -4 0 0
M  V30 2 O -7.79423 -4.5 0 0
M  V30 3 C -6.9282 -4 0 0
M  V30 4 O -6.06218 -4.5 0 0
M  V30 5 C -6.9282 -3 0 0
M  V30 6 C -7.79423 -2.5 0 0
M  V30 7 C -7.79423 -1.5 0 0
M  V30 8 C -6.9282 -1 0 0
M  V30 9 C -6.06218 -1.5 0 0
M  V30 10 O -6.06218 -2.5 0 0
M  V30 11 O -5.19615 -1 0 0
M  V30 12 C -4.33013 -1.5 0 0
M  V30 13 C -4.33013 -2.5 0 0
M  V30 14 C -3.4641 -3 0 0
M  V30 15 C -2.59808 -2.5 0 0
M  V30 16 C -2.59808 -1.5 0 0
M  V30 17 C -3.4641 -1 0 0
M  V30 18 O -1.73205 -1 0 0
M  V30 19 C -0.866025 -1.5 0 0
M  V30 20 C -0.866025 -2.5 0 0
M  V30 21 C -1.73205 -3 0 0
M  V30 22 O -1.73205 -4 0 0
M  V30 23 C 7.77156e-16 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 1.73205 -1 0 0
M  V30 26 C 1.73205 3.66374e-15 0 0
M  V30 27 C 0.866025 0.5 0 0
M  V30 28 C 0 -0 0 0
M  V30 29 O -3.4641 -4 0 0
M  V30 30 O -5.19615 -3 0 0
M  V30 31 O -6.9282 -1.11022e-14 0 0
M  V30 32 O -8.66025 -1 0 0
M  V30 33 O -8.66025 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 33
M  V30 9 1 7 8
M  V30 10 1 7 32
M  V30 11 1 8 9
M  V30 12 1 8 31
M  V30 13 1 9 10
M  V30 14 1 9 11
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
M  V30 19 1 13 30
M  V30 20 2 14 15
M  V30 21 1 14 29
M  V30 22 1 15 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 18 19
M  V30 27 2 19 20
M  V30 28 1 19 23
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 23 28
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 2 25 26
M  V30 35 1 26 27
M  V30 36 2 27 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