CAS号:50270-86-5-麦芽十一糖 - Maltoundecose-科华智慧

1. 主信息

英文名:	Maltoundecose
中文名:	麦芽十一糖
CAS编号:	50270-86-5
化学分子式：	C₆₆H₁₁₂O₅₆
化学分子量：	1801.6 g/mol
SMILES：	C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)O)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)O)O)O)O
来源：	合成化合物
结构类型：	-
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
科华智慧	5mg	HPLC≥95%	4000	2-8℃	现货	-
科华智慧	10mg	HPLC≥95%	6400	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,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C66H112O56/c67-1-12-23(78)24(79)36(91)57(103-12)114-47-14(3-69)105-59(38(93)26(47)81)116-49-16(5-71)107-61(40(95)28(49)83)118-51-18(7-73)109-63(42(97)30(51)85)120-53-20(9-75)111-65(44(99)32(53)87)122-55-22(11-77)112-66(45(100)34(55)89)121-54-21(10-76)110-64(43(98)33(54)88)119-52-19(8-74)108-62(41(96)31(52)86)117-50-17(6-72)106-60(39(94)29(50)84)115-48-15(4-70)104-58(37(92)27(48)82)113-46-13(2-68)102-56(101)35(90)25(46)80/h12-101H,1-11H2/t12-,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-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1

4.3 InChlKey

DZIFDDFXDDGQOX-FLCYYJKHSA-N

4.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)O)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)O)O)O)O

4.5 lsomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)CO)CO)CO)CO)CO)CO)CO)CO)CO)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 122 132 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 26.8468 14.5 0 0
M  V30 2 C 26.8468 13.5 0 0
M  V30 3 C 27.7128 13 0 0
M  V30 4 C 27.7128 12 0 0
M  V30 5 C 26.8468 11.5 0 0
M  V30 6 C 25.9808 12 0 0
M  V30 7 O 25.9808 13 0 0
M  V30 8 O 25.1147 11.5 0 0
M  V30 9 C 24.2487 12 0 0
M  V30 10 C 23.3827 11.5 0 0
M  V30 11 O 22.5167 12 0 0
M  V30 12 C 22.5167 13 0 0
M  V30 13 C 23.3827 13.5 0 0
M  V30 14 C 24.2487 13 0 0
M  V30 15 O 25.1147 13.5 0 0
M  V30 16 O 23.3827 14.5 0 0
M  V30 17 O 21.6506 13.5 0 0
M  V30 18 C 20.7846 13 0 0
M  V30 19 C 19.9186 13.5 0 0
M  V30 20 O 19.0526 13 0 0
M  V30 21 C 19.0526 12 0 0
M  V30 22 C 19.9186 11.5 0 0
M  V30 23 C 20.7846 12 0 0
M  V30 24 O 21.6506 11.5 0 0
M  V30 25 O 19.9186 10.5 0 0
M  V30 26 O 18.1865 11.5 0 0
M  V30 27 C 17.3205 12 0 0
M  V30 28 C 16.4545 11.5 0 0
M  V30 29 O 15.5885 12 0 0
M  V30 30 C 15.5885 13 0 0
M  V30 31 C 16.4545 13.5 0 0
M  V30 32 C 17.3205 13 0 0
M  V30 33 O 18.1865 13.5 0 0
M  V30 34 O 16.4545 14.5 0 0
M  V30 35 O 14.7224 13.5 0 0
M  V30 36 C 13.8564 13 0 0
M  V30 37 C 13.8564 12 0 0
M  V30 38 O 12.9904 11.5 0 0
M  V30 39 C 12.1244 12 0 0
M  V30 40 C 12.1244 13 0 0
M  V30 41 C 12.9904 13.5 0 0
M  V30 42 O 12.9904 14.5 0 0
M  V30 43 O 11.2583 13.5 0 0
M  V30 44 O 11.2583 11.5 0 0
M  V30 45 C 11.2583 10.5 0 0
M  V30 46 C 10.3923 10 0 0
M  V30 47 O 10.3923 9 0 0
M  V30 48 C 11.2583 8.5 0 0
M  V30 49 C 12.1244 9 0 0
M  V30 50 C 12.1244 10 0 0
M  V30 51 O 12.9904 10.5 0 0
M  V30 52 O 12.9904 8.5 0 0
M  V30 53 O 11.2583 7.5 0 0
M  V30 54 C 10.3923 7 0 0
M  V30 55 C 9.52628 7.5 0 0
M  V30 56 O 8.66025 7 0 0
M  V30 57 C 8.66025 6 0 0
M  V30 58 C 9.52628 5.5 0 0
M  V30 59 C 10.3923 6 0 0
M  V30 60 O 11.2583 5.5 0 0
M  V30 61 O 9.52628 4.5 0 0
M  V30 62 O 7.79423 5.5 0 0
M  V30 63 C 6.9282 6 0 0
M  V30 64 C 6.06218 5.5 0 0
M  V30 65 O 5.19615 6 0 0
M  V30 66 C 5.19615 7 0 0
M  V30 67 C 6.06218 7.5 0 0
M  V30 68 C 6.9282 7 0 0
M  V30 69 O 7.79423 7.5 0 0
M  V30 70 O 6.06218 8.5 0 0
M  V30 71 O 4.33013 7.5 0 0
M  V30 72 C 3.4641 7 0 0
M  V30 73 C 3.4641 6 0 0
M  V30 74 O 2.59808 5.5 0 0
M  V30 75 C 1.73205 6 0 0
M  V30 76 C 1.73205 7 0 0
M  V30 77 C 2.59808 7.5 0 0
M  V30 78 O 2.59808 8.5 0 0
M  V30 79 O 0.866025 7.5 0 0
M  V30 80 O 0.866025 5.5 0 0
M  V30 81 C 0.866025 4.5 0 0
M  V30 82 C 5.9952e-14 4 0 0
M  V30 83 O 4.61853e-14 3 0 0
M  V30 84 C 0.866025 2.5 0 0
M  V30 85 C 1.73205 3 0 0
M  V30 86 C 1.73205 4 0 0
M  V30 87 O 2.59808 4.5 0 0
M  V30 88 O 2.59808 2.5 0 0
M  V30 89 O 0.866025 1.5 0 0
M  V30 90 C 1.39888e-14 1 0 0
M  V30 91 C -0.866025 1.5 0 0
M  V30 92 O -1.73205 1 0 0
M  V30 93 C -1.73205 3.31957e-14 0 0
M  V30 94 C -0.866025 -0.5 0 0
M  V30 95 C 0 -0 0 0
M  V30 96 O 0.866025 -0.5 0 0
M  V30 97 O -0.866025 -1.5 0 0
M  V30 98 O -2.59808 -0.5 0 0
M  V30 99 C -0.866025 2.5 0 0
M  V30 100 O -1.73205 3 0 0
M  V30 101 C -0.866025 4.5 0 0
M  V30 102 O -1.73205 4 0 0
M  V30 103 C 4.33013 5.5 0 0
M  V30 104 O 4.33013 4.5 0 0
M  V30 105 C 6.06218 4.5 0 0
M  V30 106 O 5.19615 4 0 0
M  V30 107 C 9.52628 8.5 0 0
M  V30 108 O 8.66025 9 0 0
M  V30 109 C 9.52628 10.5 0 0
M  V30 110 O 8.66025 10 0 0
M  V30 111 C 14.7224 11.5 0 0
M  V30 112 O 14.7224 10.5 0 0
M  V30 113 C 16.4545 10.5 0 0
M  V30 114 O 15.5885 10 0 0
M  V30 115 C 19.9186 14.5 0 0
M  V30 116 O 19.0526 15 0 0
M  V30 117 C 23.3827 10.5 0 0
M  V30 118 O 24.2487 10 0 0
M  V30 119 O 26.8468 10.5 0 0
M  V30 120 O 28.5788 11.5 0 0
M  V30 121 O 28.5788 13.5 0 0
M  V30 122 O 27.7128 15 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 122
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 121
M  V30 7 1 4 5
M  V30 8 1 4 120
M  V30 9 1 5 6
M  V30 10 1 5 119
M  V30 11 1 6 7
M  V30 12 1 6 8
M  V30 13 1 8 9
M  V30 14 1 9 14
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 117
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 17
M  V30 21 1 13 14
M  V30 22 1 13 16
M  V30 23 1 14 15
M  V30 24 1 17 18
M  V30 25 1 18 23
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 115
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 26
M  V30 32 1 22 23
M  V30 33 1 22 25
M  V30 34 1 23 24
M  V30 35 1 26 27
M  V30 36 1 27 32
M  V30 37 1 27 28
M  V30 38 1 28 29
M  V30 39 1 28 113
M  V30 40 1 29 30
M  V30 41 1 30 31
M  V30 42 1 30 35
M  V30 43 1 31 32
M  V30 44 1 31 34
M  V30 45 1 32 33
M  V30 46 1 35 36
M  V30 47 1 36 41
M  V30 48 1 36 37
M  V30 49 1 37 38
M  V30 50 1 37 111
M  V30 51 1 38 39
M  V30 52 1 39 40
M  V30 53 1 39 44
M  V30 54 1 40 41
M  V30 55 1 40 43
M  V30 56 1 41 42
M  V30 57 1 44 45
M  V30 58 1 45 50
M  V30 59 1 45 46
M  V30 60 1 46 47
M  V30 61 1 46 109
M  V30 62 1 47 48
M  V30 63 1 48 49
M  V30 64 1 48 53
M  V30 65 1 49 50
M  V30 66 1 49 52
M  V30 67 1 50 51
M  V30 68 1 53 54
M  V30 69 1 54 59
M  V30 70 1 54 55
M  V30 71 1 55 56
M  V30 72 1 55 107
M  V30 73 1 56 57
M  V30 74 1 57 58
M  V30 75 1 57 62
M  V30 76 1 58 59
M  V30 77 1 58 61
M  V30 78 1 59 60
M  V30 79 1 62 63
M  V30 80 1 63 68
M  V30 81 1 63 64
M  V30 82 1 64 65
M  V30 83 1 64 105
M  V30 84 1 65 66
M  V30 85 1 66 67
M  V30 86 1 66 71
M  V30 87 1 67 68
M  V30 88 1 67 70
M  V30 89 1 68 69
M  V30 90 1 71 72
M  V30 91 1 72 77
M  V30 92 1 72 73
M  V30 93 1 73 74
M  V30 94 1 73 103
M  V30 95 1 74 75
M  V30 96 1 75 76
M  V30 97 1 75 80
M  V30 98 1 76 77
M  V30 99 1 76 79
M  V30 100 1 77 78
M  V30 101 1 80 81
M  V30 102 1 81 86
M  V30 103 1 81 82
M  V30 104 1 82 83
M  V30 105 1 82 101
M  V30 106 1 83 84
M  V30 107 1 84 85
M  V30 108 1 84 89
M  V30 109 1 85 86
M  V30 110 1 85 88
M  V30 111 1 86 87
M  V30 112 1 89 90
M  V30 113 1 90 95
M  V30 114 1 90 91
M  V30 115 1 91 92
M  V30 116 1 91 99
M  V30 117 1 92 93
M  V30 118 1 93 94
M  V30 119 1 93 98
M  V30 120 1 94 95
M  V30 121 1 94 97
M  V30 122 1 95 96
M  V30 123 1 99 100
M  V30 124 1 101 102
M  V30 125 1 103 104
M  V30 126 1 105 106
M  V30 127 1 107 108
M  V30 128 1 109 110
M  V30 129 1 111 112
M  V30 130 1 113 114
M  V30 131 1 115 116
M  V30 132 1 117 118
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