CAS号:88901-43-3-罗汉果苷 III A2 - Mogroside IIIA2-科华智慧

1. 主信息

英文名:	Mogroside IIIA2
中文名:	罗汉果苷 III A2
CAS编号:	88901-43-3
化学分子式：	C₄₈H₈₂O₁₉
化学分子量：	963.2 g/mol
SMILES：	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)C
来源：	罗汉果
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	5mg	HPLC≥98%	2880	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

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[11-hydroxy-17-[6-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)67-42-39(59)36(56)33(53)26(19-50)64-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(51)17-47(22,46)7)11-14-30(44(23,2)3)66-43-40(60)37(57)34(54)27(65-43)20-62-41-38(58)35(55)32(52)25(18-49)63-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3

4.3 InChlKey

PASFPXYDHLIVRF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CC(C4(C3CC=C5C4CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 67 73 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.66187 0.383225 0 0
M  V30 2 C -4.68372 0.175314 0 0
M  V30 3 C -4.01459 0.918459 0 0
M  V30 4 C -4.32361 1.86952 0 0
M  V30 5 C -3.65448 2.61266 0 0
M  V30 6 C -3.9635 3.56372 0 0
M  V30 7 C -3.75558 4.54186 0 0
M  V30 8 C -3.01244 3.87273 0 0
M  V30 9 O -4.94164 3.77163 0 0
M  V30 10 O -2.67633 2.40475 0 0
M  V30 11 C -2.0072 3.14789 0 0
M  V30 12 C -1.02905 2.93998 0 0
M  V30 13 C -0.359922 3.68313 0 0
M  V30 14 C -0.668939 4.63418 0 0
M  V30 15 C -1.64709 4.84209 0 0
M  V30 16 O -2.31622 4.09895 0 0
M  V30 17 C -1.9561 5.79315 0 0
M  V30 18 O -1.28697 6.5363 0 0
M  V30 19 O 0.000191522 5.37733 0 0
M  V30 20 O 0.618226 3.47521 0 0
M  V30 21 O -0.720036 1.98892 0 0
M  V30 22 C -4.37471 -0.775743 0 0
M  V30 23 C -4.96249 -1.58476 0 0
M  V30 24 C -4.37471 -2.39378 0 0
M  V30 25 C -3.42365 -2.08476 0 0
M  V30 26 C -3.42365 -1.08476 0 0
M  V30 27 C -2.55762 -0.58476 0 0
M  V30 28 C -1.6916 -1.08476 0 0
M  V30 29 C -1.6916 -2.08476 0 0
M  V30 30 C -2.55762 -2.58476 0 0
M  V30 31 C -2.55762 -3.58476 0 0
M  V30 32 C -1.6916 -4.08476 0 0
M  V30 33 C -0.825573 -3.58476 0 0
M  V30 34 C -0.825573 -2.58476 0 0
M  V30 35 C 0.0404524 -2.08476 0 0
M  V30 36 C 0.906478 -2.58476 0 0
M  V30 37 C 0.906478 -3.58476 0 0
M  V30 38 C 0.0404524 -4.08476 0 0
M  V30 39 C 0.540452 -4.95079 0 0
M  V30 40 C -0.459548 -4.95079 0 0
M  V30 41 O 1.7725 -4.08476 0 0
M  V30 42 C 2.63853 -3.58476 0 0
M  V30 43 C 3.50455 -4.08476 0 0
M  V30 44 C 4.37058 -3.58476 0 0
M  V30 45 C 4.37058 -2.58476 0 0
M  V30 46 C 3.50455 -2.08476 0 0
M  V30 47 O 2.63853 -2.58476 0 0
M  V30 48 C 3.50455 -1.08476 0 0
M  V30 49 O 4.37058 -0.58476 0 0
M  V30 50 C 4.37058 0.41524 0 0
M  V30 51 C 5.2366 0.91524 0 0
M  V30 52 C 5.2366 1.91524 0 0
M  V30 53 C 4.37058 2.41524 0 0
M  V30 54 C 3.50455 1.91524 0 0
M  V30 55 O 3.50455 0.91524 0 0
M  V30 56 C 2.63853 2.41524 0 0
M  V30 57 O 2.63853 3.41524 0 0
M  V30 58 O 4.37058 3.41524 0 0
M  V30 59 O 6.10263 2.41524 0 0
M  V30 60 O 6.10263 0.41524 0 0
M  V30 61 O 5.2366 -2.08476 0 0
M  V30 62 O 5.2366 -4.08476 0 0
M  V30 63 O 3.50455 -5.08476 0 0
M  V30 64 C -0.825573 -1.58476 0 0
M  V30 65 O -0.825573 -0.58476 0 0
M  V30 66 C -3.01691 -0.171214 0 0
M  V30 67 C -3.01691 -2.99831 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 22
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 10
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 10 11
M  V30 12 1 11 16
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 12 21
M  V30 16 1 13 14
M  V30 17 1 13 20
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 22 26
M  V30 24 1 22 23
M  V30 25 1 23 24
M  V30 26 1 24 25
M  V30 27 1 25 30
M  V30 28 1 25 26
M  V30 29 1 25 67
M  V30 30 1 26 27
M  V30 31 1 26 66
M  V30 32 1 27 28
M  V30 33 1 28 29
M  V30 34 1 28 65
M  V30 35 1 29 34
M  V30 36 1 29 30
M  V30 37 1 29 64
M  V30 38 1 30 31
M  V30 39 1 31 32
M  V30 40 2 32 33
M  V30 41 1 33 38
M  V30 42 1 33 34
M  V30 43 1 34 35
M  V30 44 1 35 36
M  V30 45 1 36 37
M  V30 46 1 37 38
M  V30 47 1 37 41
M  V30 48 1 38 39
M  V30 49 1 38 40
M  V30 50 1 41 42
M  V30 51 1 42 47
M  V30 52 1 42 43
M  V30 53 1 43 44
M  V30 54 1 43 63
M  V30 55 1 44 45
M  V30 56 1 44 62
M  V30 57 1 45 46
M  V30 58 1 45 61
M  V30 59 1 46 47
M  V30 60 1 46 48
M  V30 61 1 48 49
M  V30 62 1 49 50
M  V30 63 1 50 55
M  V30 64 1 50 51
M  V30 65 1 51 52
M  V30 66 1 51 60
M  V30 67 1 52 53
M  V30 68 1 52 59
M  V30 69 1 53 54
M  V30 70 1 53 58
M  V30 71 1 54 55
M  V30 72 1 54 56
M  V30 73 1 56 57
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