CAS号:63279-14-1-莱苞迪苷E - Rebaudioside E-科华智慧

1. 主信息

英文名:	Rebaudioside E
中文名:	莱苞迪苷E
CAS编号:	63279-14-1
化学分子式：	C₄₄H₇₀O₂₃
化学分子量：	967.0 g/mol
SMILES：	CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O
来源：	甜叶菊
结构类型：	二萜类
其它名称或标识：	rebaudioside E

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	5mg	HPLC≥98%	2816	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,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

4.2 InChl

InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1

4.3 InChlKey

RLLCWNUIHGPAJY-SFUUMPFESA-N

4.4 Canonical SMILES

CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)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)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 74 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.410524 0.398485 0 0
M  V30 2 C 0.705279 -0.557088 0 0
M  V30 3 C 0.0032403 -0.396852 0 0
M  V30 4 C -0.486547 -0.924718 0 0
M  V30 5 C -0.274296 -1.61282 0 0
M  V30 6 C 0.427742 -1.77305 0 0
M  V30 7 C 0.91753 -1.24519 0 0
M  V30 8 C 1.61957 -1.40542 0 0
M  V30 9 C 2.10936 -0.877559 0 0
M  V30 10 C 1.89711 -0.189458 0 0
M  V30 11 C 1.19507 -0.0292224 0 0
M  V30 12 C 0.88263 0.619559 0 0
M  V30 13 C 1.19507 1.26834 0 0
M  V30 14 C 1.89711 1.42858 0 0
M  V30 15 C 1.30932 0.619559 0 0
M  V30 16 C 2.84816 1.11956 0 0
M  V30 17 C 3.65718 1.70734 0 0
M  V30 18 C 2.84816 0.119559 0 0
M  V30 19 O 2.15328 2.39521 0 0
M  V30 20 C 1.44424 3.10038 0 0
M  V30 21 C 1.70042 4.06701 0 0
M  V30 22 C 0.991382 4.77218 0 0
M  V30 23 C 0.026168 4.51072 0 0
M  V30 24 C -0.230009 3.54409 0 0
M  V30 25 O 0.479029 2.83892 0 0
M  V30 26 C -1.19522 3.28263 0 0
M  V30 27 O -1.90426 3.9878 0 0
M  V30 28 O -0.68287 5.21589 0 0
M  V30 29 O 1.24756 5.73881 0 0
M  V30 30 O 1.64033 4.38096e-16 0 0
M  V30 31 C 0.820165 -0.473522 0 0
M  V30 32 C 0.820165 -1.42057 0 0
M  V30 33 C 1.60635e-15 -1.89409 0 0
M  V30 34 C -0.820165 -1.42057 0 0
M  V30 35 C -0.820165 -0.473522 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C -1.64033 -1.31429e-15 0 0
M  V30 38 O -1.64033 0.947045 0 0
M  V30 39 O -1.64033 -1.89409 0 0
M  V30 40 O 2.77461e-15 -2.84113 0 0
M  V30 41 O 1.64033 -1.89409 0 0
M  V30 42 C 1.16079 -2.45323 0 0
M  V30 43 C 0.205222 -2.74798 0 0
M  V30 44 O 0.938273 -3.42816 0 0
M  V30 45 O -0.750351 -3.04274 0 0
M  V30 46 C -0.972872 -4.01767 0 0
M  V30 47 C -1.92844 -4.31242 0 0
M  V30 48 C -2.15097 -5.28735 0 0
M  V30 49 C -1.41791 -5.96752 0 0
M  V30 50 C -0.462341 -5.67277 0 0
M  V30 51 O -0.23982 -4.69784 0 0
M  V30 52 C 0.270711 -6.35294 0 0
M  V30 53 O 0.0481897 -7.32787 0 0
M  V30 54 O -1.64043 -6.94245 0 0
M  V30 55 O -3.10654 -5.5821 0 0
M  V30 56 O -2.6615 -3.63225 0 0
M  V30 57 C -3.61707 -3.927 0 0
M  V30 58 C -4.35012 -3.24683 0 0
M  V30 59 C -5.30569 -3.54159 0 0
M  V30 60 C -5.52822 -4.51651 0 0
M  V30 61 C -4.79516 -5.19669 0 0
M  V30 62 O -3.83959 -4.90193 0 0
M  V30 63 C -5.01768 -6.17161 0 0
M  V30 64 O -4.28463 -6.85179 0 0
M  V30 65 O -6.48379 -4.81127 0 0
M  V30 66 O -6.03875 -2.86141 0 0
M  V30 67 O -4.1276 -2.2719 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 42
M  V30 10 1 6 43
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 30
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 30 31
M  V30 38 1 31 36
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 1 32 41
M  V30 42 1 33 34
M  V30 43 1 33 40
M  V30 44 1 34 35
M  V30 45 1 34 39
M  V30 46 1 35 36
M  V30 47 1 35 37
M  V30 48 1 37 38
M  V30 49 2 43 44
M  V30 50 1 43 45
M  V30 51 1 45 46
M  V30 52 1 46 51
M  V30 53 1 46 47
M  V30 54 1 47 48
M  V30 55 1 47 56
M  V30 56 1 48 49
M  V30 57 1 48 55
M  V30 58 1 49 50
M  V30 59 1 49 54
M  V30 60 1 50 51
M  V30 61 1 50 52
M  V30 62 1 52 53
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 67
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 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