CAS号:99882-10-7-山柰酚-3-O-α-L-吡喃阿拉伯糖苷 - Kaempferol 3-O-arabinoside-科华智慧

1. 主信息

英文名:	Kaempferol 3-O-arabinoside
中文名:	山柰酚-3-O-α-L-吡喃阿拉伯糖苷
CAS编号:	99882-10-7
化学分子式：	C₂₀H₁₈O₁₀
化学分子量：	418.3 g/mol
SMILES：	C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
来源：	马桑
结构类型：	黄酮醇类/二氢黄酮醇类
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	5mg	HPLC≥98%	2800	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 48 51 0 1 0 0 0 0 0999 V2000 1.2741 -2.6341 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -0.6739 1.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 -1.6598 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.3761 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -3.9256 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 1.5187 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -2.3144 1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -2.7440 0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 0.9067 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 4.8469 -0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 -1.7292 -0.7009 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0487 -1.0210 0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5058 -3.1871 -0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5661 -1.2425 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0083 -3.2756 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -0.2247 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 1.0255 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -1.1650 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8633 -0.6398 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 0.6807 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 2.0271 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -1.4476 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1585 1.2031 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 2.1375 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 2.8649 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -0.9231 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 0.3996 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 3.0851 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 3.8126 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 3.9227 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.2065 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 -1.3626 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -3.6594 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -0.7547 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -2.8225 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 -4.3222 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 -2.0125 0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 0.4838 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -3.9683 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 2.2333 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 1.4974 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 2.7907 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1092 -1.5507 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 3.1665 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 4.4589 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -3.0000 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 0.2152 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 5.3379 0.7333 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 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 12 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 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 28 30 2 0 0 0 0 28 44 1 0 0 0 0 29 30 1 0 0 0 0 29 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1

4.3 InChlKey

RNVUDWOQYYWXBJ-IEGSVRCHSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

4.5 lsomeric SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.33013 -3.5 0 0
M  V30 2 C -5.19615 -3 0 0
M  V30 3 C -5.19615 -2 0 0
M  V30 4 C -4.33013 -1.5 0 0
M  V30 5 C -3.4641 -2 0 0
M  V30 6 O -3.4641 -3 0 0
M  V30 7 O -2.59808 -1.5 0 0
M  V30 8 C -1.73205 -2 0 0
M  V30 9 C -0.866025 -1.5 0 0
M  V30 10 O 7.9203e-16 -2 0 0
M  V30 11 C 1.63213e-15 -3 0 0
M  V30 12 C 0.866025 -3.5 0 0
M  V30 13 C 0.866025 -4.5 0 0
M  V30 14 C 4.20052e-15 -5 0 0
M  V30 15 C -0.866025 -4.5 0 0
M  V30 16 C -0.866025 -3.5 0 0
M  V30 17 C -1.73205 -3 0 0
M  V30 18 O -2.59808 -3.5 0 0
M  V30 19 O -1.73205 -5 0 0
M  V30 20 O 1.73205 -5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -1.73205 -1.249e-15 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 C -8.40104e-16 1 0 0
M  V30 26 C 0 0 0 0
M  V30 27 O -0.866025 2.5 0 0
M  V30 28 O -4.33013 -0.5 0 0
M  V30 29 O -6.06218 -1.5 0 0
M  V30 30 O -6.06218 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 30
M  V30 5 1 3 4
M  V30 6 1 3 29
M  V30 7 1 4 5
M  V30 8 1 4 28
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 17
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 9 21
M  V30 16 1 10 11
M  V30 17 1 11 16
M  V30 18 2 11 12
M  V30 19 1 12 13
M  V30 20 2 13 14
M  V30 21 1 13 20
M  V30 22 1 14 15
M  V30 23 2 15 16
M  V30 24 1 15 19
M  V30 25 1 16 17
M  V30 26 2 17 18
M  V30 27 1 21 26
M  V30 28 2 21 22
M  V30 29 1 22 23
M  V30 30 2 23 24
M  V30 31 1 24 25
M  V30 32 1 24 27
M  V30 33 2 25 26
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
款冬花	flower bud of common coltsfoot	flos farfarae

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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