CAS号:55366-56-8-棉花皮素-8-O-葡萄糖醛酸苷；棉黄素8-O-beta-D-葡糖苷酸

1. 主信息

英文名:	Hibifolin
中文名:	棉花皮素-8-O-葡萄糖醛酸苷；棉黄素8-O-beta-D-葡糖苷酸
CAS编号:	55366-56-8
化学分子式：	C₂₁H₁₈O₁₄
化学分子量：	494.4 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
来源：	黄蜀葵花
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	hibifolin

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%	1280	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 0.7826 1.6759 0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 1.7133 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 5.4491 -0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 3.8681 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9829 3.6896 -1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 1.6204 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -0.7740 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.9846 1.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 2.4584 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3722 -1.8232 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -4.2641 -0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -3.5430 -0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -1.8789 -1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -2.8348 0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6439 4.0233 -0.8757 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5287 3.5595 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9713 3.4655 -0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4785 2.0499 0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8638 1.9678 -0.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0576 1.4664 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4598 0.8264 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -0.4587 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 -1.3586 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 1.2066 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -0.9816 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 0.3044 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -2.7081 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -2.0402 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -3.0032 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -2.2472 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 -1.9635 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -2.7273 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 -2.1596 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -2.9235 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -2.6395 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 3.7420 -1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 4.0946 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 4.0026 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 1.5391 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7636 1.3776 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 5.7978 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 4.8357 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 3.2133 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 0.6054 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 1.2953 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 2.9489 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -1.5868 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -2.9520 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 -2.6818 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -4.3277 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -3.2973 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -2.0709 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -3.1692 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 17 1 0 0 0 0 5 43 1 0 0 0 0 6 20 1 0 0 0 0 6 45 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 46 1 0 0 0 0 10 25 1 0 0 0 0 10 49 1 0 0 0 0 11 29 1 0 0 0 0 11 50 1 0 0 0 0 12 27 2 0 0 0 0 13 33 1 0 0 0 0 13 52 1 0 0 0 0 14 35 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 47 1 0 0 0 0 32 34 2 0 0 0 0 32 48 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1

4.3 InChlKey

KHVMAMXQPVHXTJ-ORYXKJSJSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -1.02141e-14 0 0
M  V30 2 C -6.06218 -0.5 0 0
M  V30 3 C -6.9282 -9.76996e-15 0 0
M  V30 4 C -6.9282 1 0 0
M  V30 5 C -6.06218 1.5 0 0
M  V30 6 C -5.19615 1 0 0
M  V30 7 C -4.33013 1.5 0 0
M  V30 8 C -4.33013 2.5 0 0
M  V30 9 C -3.4641 3 0 0
M  V30 10 O -3.4641 4 0 0
M  V30 11 C -2.59808 2.5 0 0
M  V30 12 C -2.59808 1.5 0 0
M  V30 13 O -3.4641 1 0 0
M  V30 14 C -1.73205 1 0 0
M  V30 15 C -0.866025 1.5 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 C -1.73205 3 0 0
M  V30 18 O -1.73205 4 0 0
M  V30 19 O -2.72005e-15 1 0 0
M  V30 20 O -1.73205 -3.21965e-15 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -0.866025 -1.5 0 0
M  V30 23 C 2.55351e-15 -2 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C 1.73205 1.11022e-15 0 0
M  V30 28 O 1.73205 1 0 0
M  V30 29 O 2.59808 -0.5 0 0
M  V30 30 O 1.73205 -2 0 0
M  V30 31 O 4.44089e-15 -3 0 0
M  V30 32 O -1.73205 -2 0 0
M  V30 33 O -5.19615 3 0 0
M  V30 34 O -7.79423 1.5 0 0
M  V30 35 O -7.79423 -0.5 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 35
M  V30 6 1 4 5
M  V30 7 1 4 34
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 13
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 33
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 17
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 14
M  V30 20 2 14 15
M  V30 21 1 14 20
M  V30 22 1 15 16
M  V30 23 1 15 19
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 20 21
M  V30 27 1 21 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 22 32
M  V30 31 1 23 24
M  V30 32 1 23 31
M  V30 33 1 24 25
M  V30 34 1 24 30
M  V30 35 1 25 26
M  V30 36 1 25 27
M  V30 37 2 27 28
M  V30 38 1 27 29
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