CAS号:77298-68-1-草质素-3-槐二糖-8-葡萄糖苷 - 3-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-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-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
中文名:	草质素-3-槐二糖-8-葡萄糖苷
CAS编号:	77298-68-1
化学分子式：	C₃₃H₄₀O₂₂
化学分子量：	788.7 g/mol
SMILES：	C1=CC(=CC=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
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-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C33H40O22/c34-6-13-17(40)21(44)24(47)31(49-13)53-27-12(39)5-11(38)16-20(43)29(26(52-28(16)27)9-1-3-10(37)4-2-9)54-33-30(23(46)19(42)15(8-36)51-33)55-32-25(48)22(45)18(41)14(7-35)50-32/h1-5,13-15,17-19,21-25,30-42,44-48H,6-8H2/t13-,14+,15+,17-,18+,19+,21+,22-,23-,24-,25+,30+,31+,32-,33-/m1/s1

4.3 InChlKey

IQGKZHYKAGWLNS-IRAKHTCESA-N

4.4 Canonical SMILES

C1=CC(=CC=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

4.5 lsomeric SMILES

C1=CC(=CC=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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 60 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 -1.33227e-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 1.55431e-15 3 0 0
M  V30 42 O 1.66533e-15 1 0 0
M  V30 43 O 1.73205 1.11022e-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 3.33067e-16 -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 -4.44089e-16 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 6.66134e-16 -3 0 0
M  V30 54 O 1.73205 -2 0 0
M  V30 55 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 55
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 32
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 17
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 14
M  V30 19 2 14 15
M  V30 20 1 14 20
M  V30 21 1 15 16
M  V30 22 1 15 19
M  V30 23 2 16 17
M  V30 24 1 17 18
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 32 33
M  V30 38 1 33 38
M  V30 39 1 33 34
M  V30 40 1 34 35
M  V30 41 1 34 43
M  V30 42 1 35 36
M  V30 43 1 35 42
M  V30 44 1 36 37
M  V30 45 1 36 41
M  V30 46 1 37 38
M  V30 47 1 37 39
M  V30 48 1 39 40
M  V30 49 1 43 44
M  V30 50 1 44 49
M  V30 51 1 44 45
M  V30 52 1 45 46
M  V30 53 1 45 54
M  V30 54 1 46 47
M  V30 55 1 46 53
M  V30 56 1 47 48
M  V30 57 1 47 52
M  V30 58 1 48 49
M  V30 59 1 48 50
M  V30 60 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