CAS号:6471-60-9-麦芽九糖 - (2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal-科华智慧

1. 主信息

英文名:	(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal
中文名:	麦芽九糖
CAS编号:	6471-60-9
化学分子式：	C₅₄H₉₂O₄₆
化学分子量：	1477.3 g/mol
SMILES：	C(C1C(C(C(C(O1)OCC(C(C(C(C=O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	maltononaose

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
科华智慧	10mg	HPLC≥98%	7840	2-8℃	现货	-

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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

(2R,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-3,4,5,6-tetrakis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal

4.2 InChl

InChI=1S/C54H92O46/c55-1-11-21(64)28(71)35(78)47(86-11)85-10-20(95-48-36(79)29(72)22(65)12(2-56)87-48)44(98-51-39(82)32(75)25(68)15(5-59)90-51)42(96-49-37(80)30(73)23(66)13(3-57)88-49)18(8-62)93-54-46(100-53-41(84)34(77)27(70)17(7-61)92-53)45(99-52-40(83)33(76)26(69)16(6-60)91-52)43(19(9-63)94-54)97-50-38(81)31(74)24(67)14(4-58)89-50/h8,11-61,63-84H,1-7,9-10H2/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46-,47+,48-,49-,50-,51-,52-,53-,54+/m1/s1

4.3 InChlKey

KNBVLVBOKWRYEP-XYLDXDTCSA-N

4.4 Canonical SMILES

C(C1C(C(C(C(O1)OCC(C(C(C(C=O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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 100 107 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.40054 0.981651 0 0
M  V30 2 C 2.55041 1.47248 0 0
M  V30 3 C 2.55041 2.45413 0 0
M  V30 4 C 1.70027 2.94495 0 0
M  V30 5 C 0.850135 2.45413 0 0
M  V30 6 C 0.850135 1.47248 0 0
M  V30 7 O 1.70027 0.981651 0 0
M  V30 8 O -4.52289e-15 0.981651 0 0
M  V30 9 C -0.850135 1.47248 0 0
M  V30 10 C -1.70027 0.981651 0 0
M  V30 11 C -3.40054 1.9633 0 0
M  V30 12 C -3.40054 2.94495 0 0
M  V30 13 C -4.25068 3.43578 0 0
M  V30 14 C -4.25068 4.41743 0 0
M  V30 15 O -5.10081 4.90826 0 0
M  V30 16 O -5.10081 2.94495 0 0
M  V30 17 C -5.95095 3.43578 0 0
M  V30 18 C -6.80108 2.94495 0 0
M  V30 19 C -7.65122 3.43578 0 0
M  V30 20 C -7.65122 4.41743 0 0
M  V30 21 C -6.80108 4.90826 0 0
M  V30 22 O -5.95095 4.41743 0 0
M  V30 23 C -6.80108 5.88991 0 0
M  V30 24 O -5.95095 6.38073 0 0
M  V30 25 O -8.50135 4.90826 0 0
M  V30 26 C -8.50135 5.88991 0 0
M  V30 27 C -9.35149 6.38073 0 0
M  V30 28 C -9.35149 7.36239 0 0
M  V30 29 C -8.50135 7.85321 0 0
M  V30 30 C -7.65122 7.36239 0 0
M  V30 31 O -7.65122 6.38073 0 0
M  V30 32 C -6.80108 7.85321 0 0
M  V30 33 O -6.80108 8.83486 0 0
M  V30 34 O -8.50135 8.83486 0 0
M  V30 35 O -10.2016 7.85321 0 0
M  V30 36 O -10.2016 5.88991 0 0
M  V30 37 O -9.35149 2.45413 0 0
M  V30 38 C -10.2016 2.94495 0 0
M  V30 39 C -10.2016 3.92661 0 0
M  V30 40 C -11.0518 4.41743 0 0
M  V30 41 C -11.9019 3.92661 0 0
M  V30 42 C -11.9019 2.94495 0 0
M  V30 43 O -11.0518 2.45413 0 0
M  V30 44 C -12.752 2.45413 0 0
M  V30 45 O -13.6022 2.94495 0 0
M  V30 46 O -12.752 4.41743 0 0
M  V30 47 O -11.0518 5.39908 0 0
M  V30 48 O -9.35149 4.41743 0 0
M  V30 49 O -6.80108 1.9633 0 0
M  V30 50 C -7.65122 1.47248 0 0
M  V30 51 C -7.65122 0.490826 0 0
M  V30 52 C -8.50135 -2.09252e-14 0 0
M  V30 53 C -9.35149 0.490826 0 0
M  V30 54 C -9.35149 1.47248 0 0
M  V30 55 O -8.50135 1.9633 0 0
M  V30 56 C -10.2016 1.9633 0 0
M  V30 57 O -11.0518 1.47248 0 0
M  V30 58 O -10.2016 -2.52846e-14 0 0
M  V30 59 O -8.50135 -0.981651 0 0
M  V30 60 O -6.80108 -1.78736e-14 0 0
M  V30 61 O -2.55041 3.43578 0 0
M  V30 62 C -2.55041 4.41743 0 0
M  V30 63 C -1.70027 4.90826 0 0
M  V30 64 C -1.70027 5.88991 0 0
M  V30 65 C -2.55041 6.38073 0 0
M  V30 66 C -3.40054 5.88991 0 0
M  V30 67 O -3.40054 4.90826 0 0
M  V30 68 C -4.25068 6.38073 0 0
M  V30 69 O -5.10081 5.88991 0 0
M  V30 70 O -2.55041 7.36239 0 0
M  V30 71 O -0.850135 6.38073 0 0
M  V30 72 O -0.850135 4.41743 0 0
M  V30 73 O -4.25068 1.47248 0 0
M  V30 74 C -4.25068 0.490826 0 0
M  V30 75 C -3.40054 -1.28603e-14 0 0
M  V30 76 C -3.40054 -0.981651 0 0
M  V30 77 C -4.25068 -1.47248 0 0
M  V30 78 C -5.10081 -0.981651 0 0
M  V30 79 O -5.10081 -2.00533e-14 0 0
M  V30 80 C -5.95095 -1.47248 0 0
M  V30 81 O -6.80108 -0.981651 0 0
M  V30 82 O -4.25068 -2.45413 0 0
M  V30 83 O -2.55041 -1.47248 0 0
M  V30 84 O -2.55041 0.490826 0 0
M  V30 85 O -1.70027 -7.19302e-15 0 0
M  V30 86 C -0.850135 -0.490826 0 0
M  V30 87 C -0.850135 -1.47248 0 0
M  V30 88 C 5.8852e-15 -1.9633 0 0
M  V30 89 C 0.850135 -1.47248 0 0
M  V30 90 C 0.850135 -0.490826 0 0
M  V30 91 O 0 -0 0 0
M  V30 92 C 1.70027 3.7055e-15 0 0
M  V30 93 O 2.55041 -0.490826 0 0
M  V30 94 O 1.70027 -1.9633 0 0
M  V30 95 O 9.5907e-15 -2.94495 0 0
M  V30 96 O -1.70027 -1.9633 0 0
M  V30 97 O -1.00266e-14 2.94495 0 0
M  V30 98 O 1.70027 3.92661 0 0
M  V30 99 O 3.40054 2.94495 0 0
M  V30 100 O 3.40054 1.02446e-14 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 100
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 99
M  V30 7 1 4 5
M  V30 8 1 4 98
M  V30 9 1 5 6
M  V30 10 1 5 97
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 85
M  V30 17 1 11 12
M  V30 18 1 11 73
M  V30 19 1 12 13
M  V30 20 1 12 61
M  V30 21 1 13 14
M  V30 22 1 13 16
M  V30 23 2 14 15
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 49
M  V30 29 1 19 20
M  V30 30 1 19 37
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 23 24
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 36
M  V30 41 1 28 29
M  V30 42 1 28 35
M  V30 43 1 29 30
M  V30 44 1 29 34
M  V30 45 1 30 31
M  V30 46 1 30 32
M  V30 47 1 32 33
M  V30 48 1 37 38
M  V30 49 1 38 43
M  V30 50 1 38 39
M  V30 51 1 39 40
M  V30 52 1 39 48
M  V30 53 1 40 41
M  V30 54 1 40 47
M  V30 55 1 41 42
M  V30 56 1 41 46
M  V30 57 1 42 43
M  V30 58 1 42 44
M  V30 59 1 44 45
M  V30 60 1 49 50
M  V30 61 1 50 55
M  V30 62 1 50 51
M  V30 63 1 51 52
M  V30 64 1 51 60
M  V30 65 1 52 53
M  V30 66 1 52 59
M  V30 67 1 53 54
M  V30 68 1 53 58
M  V30 69 1 54 55
M  V30 70 1 54 56
M  V30 71 1 56 57
M  V30 72 1 61 62
M  V30 73 1 62 67
M  V30 74 1 62 63
M  V30 75 1 63 64
M  V30 76 1 63 72
M  V30 77 1 64 65
M  V30 78 1 64 71
M  V30 79 1 65 66
M  V30 80 1 65 70
M  V30 81 1 66 67
M  V30 82 1 66 68
M  V30 83 1 68 69
M  V30 84 1 73 74
M  V30 85 1 74 79
M  V30 86 1 74 75
M  V30 87 1 75 76
M  V30 88 1 75 84
M  V30 89 1 76 77
M  V30 90 1 76 83
M  V30 91 1 77 78
M  V30 92 1 77 82
M  V30 93 1 78 79
M  V30 94 1 78 80
M  V30 95 1 80 81
M  V30 96 1 85 86
M  V30 97 1 86 91
M  V30 98 1 86 87
M  V30 99 1 87 88
M  V30 100 1 87 96
M  V30 101 1 88 89
M  V30 102 1 88 95
M  V30 103 1 89 90
M  V30 104 1 89 94
M  V30 105 1 90 91
M  V30 106 1 90 92
M  V30 107 1 92 93
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