CAS号:1220616-34-1-莱苞迪苷I - Rebaudioside I-科华智慧

1. 主信息

英文名:	Rebaudioside I
中文名:	莱苞迪苷I
CAS编号:	1220616-34-1
化学分子式：	C₅₀H₈₀O₂₈
化学分子量：	1129.2 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)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	2800	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

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(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,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/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,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+,47-,48-,49-,50+/m1/s1

4.3 InChlKey

BSVKOVOOJNJHBR-PBQKZBBNSA-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)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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 78 86 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.469297 -2.09901 0 0
M  V30 2 C 0.764052 -3.05458 0 0
M  V30 3 C 0.0620136 -2.89434 0 0
M  V30 4 C -0.427774 -3.42221 0 0
M  V30 5 C -0.215523 -4.11031 0 0
M  V30 6 C 0.486516 -4.27055 0 0
M  V30 7 C 0.976303 -3.74268 0 0
M  V30 8 C 1.67834 -3.90292 0 0
M  V30 9 C 2.16813 -3.37505 0 0
M  V30 10 C 1.95588 -2.68695 0 0
M  V30 11 C 1.25384 -2.52671 0 0
M  V30 12 C 0.941403 -1.87793 0 0
M  V30 13 C 1.25384 -1.22915 0 0
M  V30 14 C 1.95588 -1.06892 0 0
M  V30 15 C 1.36809 -1.87793 0 0
M  V30 16 C 2.90693 -1.37793 0 0
M  V30 17 C 3.71595 -0.790148 0 0
M  V30 18 C 2.90693 -2.37793 0 0
M  V30 19 O 2.21205 -0.102286 0 0
M  V30 20 C 1.50302 0.602884 0 0
M  V30 21 C 1.75919 1.56951 0 0
M  V30 22 C 1.05016 2.27468 0 0
M  V30 23 C 0.0849413 2.01322 0 0
M  V30 24 C -0.171235 1.04659 0 0
M  V30 25 O 0.537803 0.341424 0 0
M  V30 26 C -1.13645 0.785135 0 0
M  V30 27 O -1.84549 1.49031 0 0
M  V30 28 O -0.624097 2.7184 0 0
M  V30 29 O 1.30633 3.24131 0 0
M  V30 30 C 0.597294 3.94648 0 0
M  V30 31 C 0.853471 4.91311 0 0
M  V30 32 C 0.144433 5.61829 0 0
M  V30 33 C -0.820781 5.35683 0 0
M  V30 34 C -1.07696 4.3902 0 0
M  V30 35 O -0.36792 3.68503 0 0
M  V30 36 C -2.04217 4.12874 0 0
M  V30 37 O -2.75121 4.83391 0 0
M  V30 38 O -1.52982 6.062 0 0
M  V30 39 O 0.40061 6.58492 0 0
M  V30 40 O 1.81869 5.17457 0 0
M  V30 41 O -0.826564 1.43165 0 0
M  V30 42 C 1.8163e-15 0.954434 0 0
M  V30 43 C 0.826564 1.43165 0 0
M  V30 44 C 1.65313 0.954434 0 0
M  V30 45 C 1.65313 -2.47837e-15 0 0
M  V30 46 C 0.826564 -0.477217 0 0
M  V30 47 O 0 -0 0 0
M  V30 48 C 0.826564 -1.43165 0 0
M  V30 49 O -3.04391e-15 -1.90887 0 0
M  V30 50 O 2.47969 -0.477217 0 0
M  V30 51 O 2.47969 1.43165 0 0
M  V30 52 O 0.826564 2.38608 0 0
M  V30 53 C 1.21957 -4.95072 0 0
M  V30 54 C 0.263995 -5.24547 0 0
M  V30 55 O 0.997047 -5.92565 0 0
M  V30 56 O -0.691578 -5.54023 0 0
M  V30 57 C -1.42463 -4.86006 0 0
M  V30 58 C -1.20211 -3.88513 0 0
M  V30 59 C -1.93516 -3.20496 0 0
M  V30 60 C -2.89073 -3.49971 0 0
M  V30 61 C -3.11325 -4.47464 0 0
M  V30 62 O -2.3802 -5.15481 0 0
M  V30 63 C -4.06883 -4.76939 0 0
M  V30 64 O -4.29135 -5.74432 0 0
M  V30 65 O -3.62379 -2.81954 0 0
M  V30 66 O -1.71264 -2.23003 0 0
M  V30 67 C -2.44569 -1.54986 0 0
M  V30 68 C -2.22317 -0.574928 0 0
M  V30 69 C -2.95622 0.105245 0 0
M  V30 70 C -3.9118 -0.18951 0 0
M  V30 71 C -4.13432 -1.16444 0 0
M  V30 72 O -3.40126 -1.84461 0 0
M  V30 73 C -5.08989 -1.45919 0 0
M  V30 74 O -5.82294 -0.779021 0 0
M  V30 75 O -4.64485 0.490663 0 0
M  V30 76 O -2.7337 1.08017 0 0
M  V30 77 O -1.2676 -0.280173 0 0
M  V30 78 O -0.246536 -3.59037 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 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)

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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