CAS号:1220616-46-5-莱苞迪苷N - Rebaudioside N-科华智慧

1. 主信息

英文名:	Rebaudioside N
中文名:	莱苞迪苷N
CAS编号:	1220616-46-5
化学分子式：	C₅₆H₉₀O₃₂
化学分子量：	1275.3 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
来源：	甜叶菊
结构类型：	三萜类
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)	购买	环境要求	货期	说明
科华智慧	1mg	HPLC≥97%	800	点击购买	2-8℃，氮气保存	现货	-
科华智慧	10mg	HPLC≥97%	4160	点击购买	2-8℃，氮气保存	现货	-
科华智慧	5mg	98%	5488	点击购买	2-8℃，氮气保存	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)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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/C56H90O32/c1-19-12-55-10-6-26-53(3,8-5-9-54(26,4)52(76)87-50-44(85-46-38(72)34(68)28(62)20(2)77-46)42(32(66)24(16-60)81-50)83-47-39(73)35(69)29(63)21(13-57)78-47)27(55)7-11-56(19,18-55)88-51-45(86-49-41(75)37(71)31(65)23(15-59)80-49)43(33(67)25(17-61)82-51)84-48-40(74)36(70)30(64)22(14-58)79-48/h20-51,57-75H,1,5-18H2,2-4H3/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-/m0/s1

4.3 InChlKey

AKEKAGBWNXIWSS-ZFXKUSSPSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C3(CCCC4(C3CCC56C4CCC(C5)(C(=C)C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)CO)O)OC1C(C(C(C(O1)CO)O)O)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]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]3(CCC[C@@]4([C@@H]3CC[C@]56[C@H]4CC[C@](C5)(C(=C)C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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 88 97 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.67629 -6.74176 0 0
M  V30 2 C -1.72072 -6.447 0 0
M  V30 3 C -0.987669 -7.12717 0 0
M  V30 4 C -0.0320966 -6.83242 0 0
M  V30 5 C 0.190424 -5.85749 0 0
M  V30 6 C -0.542627 -5.17732 0 0
M  V30 7 O -1.4982 -5.47207 0 0
M  V30 8 O -0.320107 -4.20239 0 0
M  V30 9 C 0.635466 -3.90764 0 0
M  V30 10 C 1.36852 -4.58781 0 0
M  V30 11 C 2.32409 -4.29305 0 0
M  V30 12 C 2.54661 -3.31813 0 0
M  V30 13 O 1.81356 -2.63795 0 0
M  V30 14 C 0.857987 -2.93271 0 0
M  V30 15 O 0.124935 -2.25254 0 0
M  V30 16 C -0.830637 -2.54729 0 0
M  V30 17 O -1.05316 -3.52222 0 0
M  V30 18 C -1.56369 -1.86712 0 0
M  V30 19 C -2.26573 -1.70688 0 0
M  V30 20 C -2.47798 -1.01878 0 0
M  V30 21 C -1.98819 -0.490915 0 0
M  V30 22 C -1.28615 -0.651151 0 0
M  V30 23 C -1.0739 -1.33925 0 0
M  V30 24 C -0.371863 -1.49949 0 0
M  V30 25 C 0.117924 -0.971623 0 0
M  V30 26 C -0.0943268 -0.283522 0 0
M  V30 27 C -0.796365 -0.123286 0 0
M  V30 28 C -1.1088 0.525495 0 0
M  V30 29 C -0.796365 1.17428 0 0
M  V30 30 C -0.0943268 1.33451 0 0
M  V30 31 C -0.682112 0.525495 0 0
M  V30 32 C 0.85673 1.0255 0 0
M  V30 33 C 1.66575 1.61328 0 0
M  V30 34 C 0.85673 0.0254955 0 0
M  V30 35 O 0.16185 2.30114 0 0
M  V30 36 C -0.547188 3.00631 0 0
M  V30 37 C -0.291012 3.97294 0 0
M  V30 38 C -1.00005 4.67811 0 0
M  V30 39 C -1.96526 4.41665 0 0
M  V30 40 C -2.22144 3.45002 0 0
M  V30 41 O -1.5124 2.74485 0 0
M  V30 42 C -3.18665 3.18856 0 0
M  V30 43 O -3.89569 3.89373 0 0
M  V30 44 O -2.6743 5.12182 0 0
M  V30 45 O -0.743873 5.64474 0 0
M  V30 46 C -1.45291 6.34991 0 0
M  V30 47 C -1.19673 7.31654 0 0
M  V30 48 C -1.90577 8.02171 0 0
M  V30 49 C -2.87099 7.76025 0 0
M  V30 50 C -3.12716 6.79362 0 0
M  V30 51 O -2.41813 6.08845 0 0
M  V30 52 C -4.09238 6.53216 0 0
M  V30 53 O -4.80142 7.23734 0 0
M  V30 54 O -3.58002 8.46542 0 0
M  V30 55 O -1.6496 8.98834 0 0
M  V30 56 O -0.23152 7.578 0 0
M  V30 57 O 0.831039 1.4394 0 0
M  V30 58 C 0.831039 0.479801 0 0
M  V30 59 C 1.66208 -2.95936e-16 0 0
M  V30 60 C 1.66208 -0.959601 0 0
M  V30 61 C 0.831039 -1.4394 0 0
M  V30 62 C 6.65857e-16 -0.959601 0 0
M  V30 63 O 0 -0 0 0
M  V30 64 C -0.831039 -1.4394 0 0
M  V30 65 O -1.66208 -0.959601 0 0
M  V30 66 O 0.831039 -2.399 0 0
M  V30 67 O 2.49312 -1.4394 0 0
M  V30 68 O 2.49312 0.479801 0 0
M  V30 69 C -1.58091 0.304422 0 0
M  V30 70 C -1.78621 -2.84205 0 0
M  V30 71 C 3.50218 -3.02337 0 0
M  V30 72 O 3.72471 -2.04844 0 0
M  V30 73 O 3.05714 -4.97323 0 0
M  V30 74 O 1.146 -5.56274 0 0
M  V30 75 C 1.87905 -6.24291 0 0
M  V30 76 C 1.65653 -7.21784 0 0
M  V30 77 C 2.38958 -7.89801 0 0
M  V30 78 C 3.34515 -7.60325 0 0
M  V30 79 C 3.56767 -6.62833 0 0
M  V30 80 O 2.83462 -5.94815 0 0
M  V30 81 C 4.52325 -6.33357 0 0
M  V30 82 O 5.2563 -7.01374 0 0
M  V30 83 O 4.0782 -8.28343 0 0
M  V30 84 O 2.16706 -8.87294 0 0
M  V30 85 O 0.700955 -7.51259 0 0
M  V30 86 O 1.146 -5.56274 0 0
M  V30 87 O 0.700955 -7.51259 0 0
M  V30 88 O -1.21019 -8.1021 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 3
M  V30 4 1 3 4
M  V30 5 1 3 88
M  V30 6 1 4 5
M  V30 7 1 4 87
M  V30 8 1 5 6
M  V30 9 1 5 86
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 74
M  V30 17 1 11 12
M  V30 18 1 11 73
M  V30 19 1 12 13
M  V30 20 1 12 71
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 18 23
M  V30 27 1 18 19
M  V30 28 1 18 70
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 22 27
M  V30 33 1 22 23
M  V30 34 1 22 69
M  V30 35 1 23 24
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 1 26 31
M  V30 39 1 26 34
M  V30 40 1 26 27
M  V30 41 1 27 28
M  V30 42 1 28 29
M  V30 43 1 29 30
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 30 35
M  V30 47 2 32 33
M  V30 48 1 32 34
M  V30 49 1 35 36
M  V30 50 1 36 41
M  V30 51 1 36 37
M  V30 52 1 37 38
M  V30 53 1 37 57
M  V30 54 1 38 39
M  V30 55 1 38 45
M  V30 56 1 39 40
M  V30 57 1 39 44
M  V30 58 1 40 41
M  V30 59 1 40 42
M  V30 60 1 42 43
M  V30 61 1 45 46
M  V30 62 1 46 51
M  V30 63 1 46 47
M  V30 64 1 47 48
M  V30 65 1 47 56
M  V30 66 1 48 49
M  V30 67 1 48 55
M  V30 68 1 49 50
M  V30 69 1 49 54
M  V30 70 1 50 51
M  V30 71 1 50 52
M  V30 72 1 52 53
M  V30 73 1 57 58
M  V30 74 1 58 63
M  V30 75 1 58 59
M  V30 76 1 59 60
M  V30 77 1 59 68
M  V30 78 1 60 61
M  V30 79 1 60 67
M  V30 80 1 61 62
M  V30 81 1 61 66
M  V30 82 1 62 63
M  V30 83 1 62 64
M  V30 84 1 64 65
M  V30 85 1 71 72
M  V30 86 1 74 75
M  V30 87 1 75 80
M  V30 88 1 75 76
M  V30 89 1 76 77
M  V30 90 1 76 85
M  V30 91 1 77 78
M  V30 92 1 77 84
M  V30 93 1 78 79
M  V30 94 1 78 83
M  V30 95 1 79 80
M  V30 96 1 79 81
M  V30 97 1 81 82
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