CAS号:88901-37-5-罗汉果皂苷IIIe - Mogroside III-E-科华智慧

1. 主信息

英文名:	Mogroside III-E
中文名:	罗汉果皂苷IIIe
CAS编号:	88901-37-5
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)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)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：	MGIIIE mogroside IIIE

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	10mg	HPLC≥98%	900	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

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

4.2 InChl

InChI=1S/C48H82O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46+,47-,48+/m1/s1

4.3 InChlKey

QATISCJMIITVAB-CNEPTXDISA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)C3CCC4(C3(CC(C5(C4CC=C6C5CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C

4.5 lsomeric SMILES

C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)C)C

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 -5.73234 0.931795 0 0
M  V30 2 C -4.7542 0.723884 0 0
M  V30 3 C -4.08507 1.46703 0 0
M  V30 4 C -3.10692 1.25912 0 0
M  V30 5 C -2.43779 2.00226 0 0
M  V30 6 C -2.74681 2.95332 0 0
M  V30 7 C -2.53889 3.93147 0 0
M  V30 8 C -1.79575 3.26234 0 0
M  V30 9 O -3.72495 3.16123 0 0
M  V30 10 O -1.45964 1.79435 0 0
M  V30 11 C -0.79051 2.53749 0 0
M  V30 12 C 0.187638 2.32958 0 0
M  V30 13 C 0.856768 3.07273 0 0
M  V30 14 C 0.547751 4.02378 0 0
M  V30 15 C -0.430396 4.2317 0 0
M  V30 16 O -1.09953 3.48855 0 0
M  V30 17 C -0.739413 5.18275 0 0
M  V30 18 O -0.0702828 5.9259 0 0
M  V30 19 O 1.21688 4.76693 0 0
M  V30 20 O 1.83492 2.86482 0 0
M  V30 21 O 0.496655 1.37853 0 0
M  V30 22 C 1.4748 1.17061 0 0
M  V30 23 C 1.78382 0.219558 0 0
M  V30 24 C 2.76197 0.0116468 0 0
M  V30 25 C 3.4311 0.754792 0 0
M  V30 26 C 3.12208 1.70585 0 0
M  V30 27 O 2.14393 1.91376 0 0
M  V30 28 C 3.79121 2.44899 0 0
M  V30 29 O 3.48219 3.40005 0 0
M  V30 30 O 4.40925 0.54688 0 0
M  V30 31 O 3.07098 -0.93941 0 0
M  V30 32 O 1.11469 -0.523586 0 0
M  V30 33 C -4.44518 -0.227173 0 0
M  V30 34 C -5.03297 -1.03619 0 0
M  V30 35 C -4.44518 -1.84521 0 0
M  V30 36 C -3.49412 -1.53619 0 0
M  V30 37 C -3.49412 -0.53619 0 0
M  V30 38 C -2.6281 -0.0361897 0 0
M  V30 39 C -1.76207 -0.53619 0 0
M  V30 40 C -1.76207 -1.53619 0 0
M  V30 41 C -2.6281 -2.03619 0 0
M  V30 42 C -2.6281 -3.03619 0 0
M  V30 43 C -1.76207 -3.53619 0 0
M  V30 44 C -0.896047 -3.03619 0 0
M  V30 45 C -0.896047 -2.03619 0 0
M  V30 46 C -0.0300219 -1.53619 0 0
M  V30 47 C 0.836004 -2.03619 0 0
M  V30 48 C 0.836004 -3.03619 0 0
M  V30 49 C -0.0300219 -3.53619 0 0
M  V30 50 C 0.469978 -4.40222 0 0
M  V30 51 C -0.530022 -4.40222 0 0
M  V30 52 O 1.70203 -3.53619 0 0
M  V30 53 C 2.56805 -3.03619 0 0
M  V30 54 C 3.43408 -3.53619 0 0
M  V30 55 C 4.30011 -3.03619 0 0
M  V30 56 C 4.30011 -2.03619 0 0
M  V30 57 C 3.43408 -1.53619 0 0
M  V30 58 O 2.56805 -2.03619 0 0
M  V30 59 C 3.43408 -0.53619 0 0
M  V30 60 O 2.56805 -0.0361897 0 0
M  V30 61 O 5.16613 -1.53619 0 0
M  V30 62 O 5.16613 -3.53619 0 0
M  V30 63 O 3.43408 -4.53619 0 0
M  V30 64 C -0.896047 -1.03619 0 0
M  V30 65 O -0.896047 -0.0361897 0 0
M  V30 66 C -3.08739 0.377356 0 0
M  V30 67 C -3.08739 -2.44974 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 33
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 21 22
M  V30 24 1 22 27
M  V30 25 1 22 23
M  V30 26 1 23 24
M  V30 27 1 23 32
M  V30 28 1 24 25
M  V30 29 1 24 31
M  V30 30 1 25 26
M  V30 31 1 25 30
M  V30 32 1 26 27
M  V30 33 1 26 28
M  V30 34 1 28 29
M  V30 35 1 33 37
M  V30 36 1 33 34
M  V30 37 1 34 35
M  V30 38 1 35 36
M  V30 39 1 36 41
M  V30 40 1 36 37
M  V30 41 1 36 67
M  V30 42 1 37 38
M  V30 43 1 37 66
M  V30 44 1 38 39
M  V30 45 1 39 40
M  V30 46 1 39 65
M  V30 47 1 40 45
M  V30 48 1 40 41
M  V30 49 1 40 64
M  V30 50 1 41 42
M  V30 51 1 42 43
M  V30 52 2 43 44
M  V30 53 1 44 49
M  V30 54 1 44 45
M  V30 55 1 45 46
M  V30 56 1 46 47
M  V30 57 1 47 48
M  V30 58 1 48 49
M  V30 59 1 48 52
M  V30 60 1 49 50
M  V30 61 1 49 51
M  V30 62 1 52 53
M  V30 63 1 53 58
M  V30 64 1 53 54
M  V30 65 1 54 55
M  V30 66 1 54 63
M  V30 67 1 55 56
M  V30 68 1 55 62
M  V30 69 1 56 57
M  V30 70 1 56 61
M  V30 71 1 57 58
M  V30 72 1 57 59
M  V30 73 1 59 60
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