CAS号:1220616-44-3-莱苞迪苷M - Rebaudioside M-科华智慧

1. 主信息

英文名:	Rebaudioside M
中文名:	莱苞迪苷M
CAS编号:	1220616-44-3
化学分子式：	C₅₆H₉₀O₃₃
化学分子量：	1291.3 g/mol
SMILES：	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	rebaudioside M rebaudioside X

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	20mg	HPLC≥98%	1200	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

补充中

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

4.2 InChl

InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,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+,53-,54-,55-,56+/m1/s1

4.3 InChlKey

GSGVXNMGMKBGQU-PHESRWQRSA-N

4.4 Canonical SMILES

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O

4.5 lsomeric SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 89 98 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.432261 -1.95102 0 0
M  V30 2 C 0.727017 -2.90659 0 0
M  V30 3 C 0.024978 -2.74635 0 0
M  V30 4 C -0.46481 -3.27422 0 0
M  V30 5 C -0.252558 -3.96232 0 0
M  V30 6 C 0.44948 -4.12256 0 0
M  V30 7 C 0.939268 -3.59469 0 0
M  V30 8 C 1.64131 -3.75493 0 0
M  V30 9 C 2.13109 -3.22706 0 0
M  V30 10 C 1.91884 -2.53896 0 0
M  V30 11 C 1.2168 -2.37873 0 0
M  V30 12 C 0.904368 -1.72994 0 0
M  V30 13 C 1.2168 -1.08116 0 0
M  V30 14 C 1.91884 -0.920927 0 0
M  V30 15 C 1.33106 -1.72994 0 0
M  V30 16 C 2.8699 -1.22994 0 0
M  V30 17 C 3.67892 -0.642159 0 0
M  V30 18 C 2.8699 -2.22994 0 0
M  V30 19 O 2.17502 0.0457031 0 0
M  V30 20 C 1.46598 0.750873 0 0
M  V30 21 C 1.72216 1.7175 0 0
M  V30 22 C 1.01312 2.42267 0 0
M  V30 23 C 0.0479057 2.16121 0 0
M  V30 24 C -0.208271 1.19458 0 0
M  V30 25 O 0.500767 0.489414 0 0
M  V30 26 C -1.17349 0.933125 0 0
M  V30 27 O -1.88252 1.6383 0 0
M  V30 28 O -0.661132 2.86638 0 0
M  V30 29 O 1.2693 3.3893 0 0
M  V30 30 C 0.560259 4.09447 0 0
M  V30 31 C 0.816435 5.0611 0 0
M  V30 32 C 0.107397 5.76627 0 0
M  V30 33 C -0.857817 5.50482 0 0
M  V30 34 C -1.11399 4.53819 0 0
M  V30 35 O -0.404956 3.83301 0 0
M  V30 36 C -2.07921 4.27673 0 0
M  V30 37 O -2.78825 4.9819 0 0
M  V30 38 O -1.56685 6.20999 0 0
M  V30 39 O 0.363574 6.7329 0 0
M  V30 40 O 1.78165 5.32256 0 0
M  V30 41 O -0.831396 1.44002 0 0
M  V30 42 C -1.46116e-15 0.960013 0 0
M  V30 43 C 0.831396 1.44002 0 0
M  V30 44 C 1.66279 0.960013 0 0
M  V30 45 C 1.66279 4.79623e-16 0 0
M  V30 46 C 0.831396 -0.480007 0 0
M  V30 47 O 0 -0 0 0
M  V30 48 C 0.831396 -1.44002 0 0
M  V30 49 O 5.53821e-16 -1.92003 0 0
M  V30 50 O 2.49419 -0.480007 0 0
M  V30 51 O 2.49419 1.44002 0 0
M  V30 52 O 0.831396 2.40003 0 0
M  V30 53 C 1.18253 -4.80273 0 0
M  V30 54 C 0.226959 -5.09749 0 0
M  V30 55 O 0.960011 -5.77766 0 0
M  V30 56 O -0.728614 -5.39224 0 0
M  V30 57 C -1.46167 -4.71207 0 0
M  V30 58 C -1.23914 -3.73714 0 0
M  V30 59 C -1.9722 -3.05697 0 0
M  V30 60 C -2.92777 -3.35172 0 0
M  V30 61 C -3.15029 -4.32665 0 0
M  V30 62 O -2.41724 -5.00682 0 0
M  V30 63 C -4.10586 -4.62141 0 0
M  V30 64 O -4.32838 -5.59633 0 0
M  V30 65 O -3.66082 -2.67155 0 0
M  V30 66 O -1.74968 -2.08204 0 0
M  V30 67 C -2.48273 -1.40187 0 0
M  V30 68 C -2.26021 -0.426938 0 0
M  V30 69 C -2.99326 0.253234 0 0
M  V30 70 C -3.94883 -0.0415208 0 0
M  V30 71 C -4.17135 -1.01645 0 0
M  V30 72 O -3.4383 -1.69662 0 0
M  V30 73 C -5.12692 -1.3112 0 0
M  V30 74 O -5.85998 -0.631031 0 0
M  V30 75 O -4.68188 0.638652 0 0
M  V30 76 O -2.77074 1.22816 0 0
M  V30 77 O -1.30463 -0.132183 0 0
M  V30 78 O -0.283572 -3.44238 0 0
M  V30 79 C -0.0610507 -2.46746 0 0
M  V30 80 C 0.894522 -2.1727 0 0
M  V30 81 C 1.11704 -1.19777 0 0
M  V30 82 C 0.383991 -0.517601 0 0
M  V30 83 C -0.571582 -0.812356 0 0
M  V30 84 O -0.794103 -1.78728 0 0
M  V30 85 C -1.30463 -0.132183 0 0
M  V30 86 O -1.08211 0.842745 0 0
M  V30 87 O 0.606512 0.457327 0 0
M  V30 88 O 2.07262 -0.903018 0 0
M  V30 89 O 1.62757 -2.85287 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 53
M  V30 10 1 6 54
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 18
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 14 19
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 1 19 20
M  V30 26 1 20 25
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 21 41
M  V30 30 1 22 23
M  V30 31 1 22 29
M  V30 32 1 23 24
M  V30 33 1 23 28
M  V30 34 1 24 25
M  V30 35 1 24 26
M  V30 36 1 26 27
M  V30 37 1 29 30
M  V30 38 1 30 35
M  V30 39 1 30 31
M  V30 40 1 31 32
M  V30 41 1 31 40
M  V30 42 1 32 33
M  V30 43 1 32 39
M  V30 44 1 33 34
M  V30 45 1 33 38
M  V30 46 1 34 35
M  V30 47 1 34 36
M  V30 48 1 36 37
M  V30 49 1 41 42
M  V30 50 1 42 47
M  V30 51 1 42 43
M  V30 52 1 43 44
M  V30 53 1 43 52
M  V30 54 1 44 45
M  V30 55 1 44 51
M  V30 56 1 45 46
M  V30 57 1 45 50
M  V30 58 1 46 47
M  V30 59 1 46 48
M  V30 60 1 48 49
M  V30 61 2 54 55
M  V30 62 1 54 56
M  V30 63 1 56 57
M  V30 64 1 57 62
M  V30 65 1 57 58
M  V30 66 1 58 59
M  V30 67 1 58 78
M  V30 68 1 59 60
M  V30 69 1 59 66
M  V30 70 1 60 61
M  V30 71 1 60 65
M  V30 72 1 61 62
M  V30 73 1 61 63
M  V30 74 1 63 64
M  V30 75 1 66 67
M  V30 76 1 67 72
M  V30 77 1 67 68
M  V30 78 1 68 69
M  V30 79 1 68 77
M  V30 80 1 69 70
M  V30 81 1 69 76
M  V30 82 1 70 71
M  V30 83 1 70 75
M  V30 84 1 71 72
M  V30 85 1 71 73
M  V30 86 1 73 74
M  V30 87 1 78 79
M  V30 88 1 79 84
M  V30 89 1 79 80
M  V30 90 1 80 81
M  V30 91 1 80 89
M  V30 92 1 81 82
M  V30 93 1 81 88
M  V30 94 1 82 83
M  V30 95 1 82 87
M  V30 96 1 83 84
M  V30 97 1 83 85
M  V30 98 1 85 86
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