CAS号:77306-93-5-棉花皮素-3-槐二糖-8-葡萄糖苷 - 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one-科华智慧

1. 主信息

英文名:	3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
中文名:	棉花皮素-3-槐二糖-8-葡萄糖苷
CAS编号:	77306-93-5
化学分子式：	C₃₃H₄₀O₂₃
化学分子量：	804.7 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
来源：	木贼
结构类型：	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)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C33H40O23/c34-5-13-17(41)21(45)24(48)31(50-13)54-27-12(40)4-11(39)16-20(44)29(26(53-28(16)27)8-1-2-9(37)10(38)3-8)55-33-30(23(47)19(43)15(7-36)52-33)56-32-25(49)22(46)18(42)14(6-35)51-32/h1-4,13-15,17-19,21-25,30-43,45-49H,5-7H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,30-,31+,32+,33+/m1/s1

4.3 InChlKey

LVSYCSMVGYSMTF-CVFWACMRSA-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)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)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)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 61 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 0.5 0 0
M  V30 2 C -6.06218 1.5 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 -4.33013 0.5 0 0
M  V30 6 C -5.19615 4.44089e-15 0 0
M  V30 7 C -5.19615 -1 0 0
M  V30 8 C -4.33013 -1.5 0 0
M  V30 9 C -4.33013 -2.5 0 0
M  V30 10 O -3.4641 -3 0 0
M  V30 11 C -5.19615 -3 0 0
M  V30 12 C -6.06218 -2.5 0 0
M  V30 13 O -6.06218 -1.5 0 0
M  V30 14 C -6.9282 -3 0 0
M  V30 15 C -6.9282 -4 0 0
M  V30 16 C -6.06218 -4.5 0 0
M  V30 17 C -5.19615 -4 0 0
M  V30 18 O -4.33013 -4.5 0 0
M  V30 19 O -7.79423 -4.5 0 0
M  V30 20 O -7.79423 -2.5 0 0
M  V30 21 C -8.66025 -3 0 0
M  V30 22 C -9.52628 -2.5 0 0
M  V30 23 C -10.3923 -3 0 0
M  V30 24 C -10.3923 -4 0 0
M  V30 25 C -9.52628 -4.5 0 0
M  V30 26 O -8.66025 -4 0 0
M  V30 27 C -9.52628 -5.5 0 0
M  V30 28 O -10.3923 -6 0 0
M  V30 29 O -11.2583 -4.5 0 0
M  V30 30 O -11.2583 -2.5 0 0
M  V30 31 O -9.52628 -1.5 0 0
M  V30 32 O -3.4641 -1 0 0
M  V30 33 C -2.59808 -1.5 0 0
M  V30 34 C -1.73205 -1 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 C -0.866025 -2.5 0 0
M  V30 37 C -1.73205 -3 0 0
M  V30 38 O -2.59808 -2.5 0 0
M  V30 39 C -1.73205 -4 0 0
M  V30 40 O -2.59808 -4.5 0 0
M  V30 41 O -3.55271e-15 -3 0 0
M  V30 42 O -1.22125e-15 -1 0 0
M  V30 43 O -1.73205 7.77156e-16 0 0
M  V30 44 C -0.866025 0.5 0 0
M  V30 45 C -0.866025 1.5 0 0
M  V30 46 C 0 2 0 0
M  V30 47 C 0.866025 1.5 0 0
M  V30 48 C 0.866025 0.5 0 0
M  V30 49 O 0 0 0 0
M  V30 50 C 1.73205 1.22125e-15 0 0
M  V30 51 O 2.59808 0.5 0 0
M  V30 52 O 1.73205 2 0 0
M  V30 53 O 2.22045e-16 3 0 0
M  V30 54 O -1.73205 2 0 0
M  V30 55 O -3.4641 2 0 0
M  V30 56 O -5.19615 3 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 56
M  V30 6 1 4 5
M  V30 7 1 4 55
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 32
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 31
M  V30 31 1 23 24
M  V30 32 1 23 30
M  V30 33 1 24 25
M  V30 34 1 24 29
M  V30 35 1 25 26
M  V30 36 1 25 27
M  V30 37 1 27 28
M  V30 38 1 32 33
M  V30 39 1 33 38
M  V30 40 1 33 34
M  V30 41 1 34 35
M  V30 42 1 34 43
M  V30 43 1 35 36
M  V30 44 1 35 42
M  V30 45 1 36 37
M  V30 46 1 36 41
M  V30 47 1 37 38
M  V30 48 1 37 39
M  V30 49 1 39 40
M  V30 50 1 43 44
M  V30 51 1 44 49
M  V30 52 1 44 45
M  V30 53 1 45 46
M  V30 54 1 45 54
M  V30 55 1 46 47
M  V30 56 1 46 53
M  V30 57 1 47 48
M  V30 58 1 47 52
M  V30 59 1 48 49
M  V30 60 1 48 50
M  V30 61 1 50 51
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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