CAS号:126105-11-1-11-0-罗汉果苷V - (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one-科华智慧

1. 主信息

英文名:	(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
中文名:	11-0-罗汉果苷V
CAS编号:	126105-11-1
化学分子式：	C₆₀H₁₀₀O₂₉
化学分子量：	1285.4 g/mol
SMILES：	CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(=O)C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C
来源：	罗汉果
结构类型：	三萜类
其它名称或标识：	11-oxo-mogroside V

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	20mg	HPLC≥98%	704	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

(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

4.2 InChl

InChI=1S/C60H100O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-32,34-55,61-63,65-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,58+,59-,60+/m1/s1

4.3 InChlKey

CGGWHBLPUUKEJC-YMWSYRNLSA-N

4.4 Canonical SMILES

CC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(=O)C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC(=O)[C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 89 97 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.94731 -0.38804 0 0
M  V30 2 C -4.96916 -0.595951 0 0
M  V30 3 C -4.30003 0.147194 0 0
M  V30 4 C -3.32189 -0.0607181 0 0
M  V30 5 C -2.65275 0.682427 0 0
M  V30 6 C -2.96177 1.63348 0 0
M  V30 7 C -2.75386 2.61163 0 0
M  V30 8 C -2.01072 1.9425 0 0
M  V30 9 O -3.93992 1.84139 0 0
M  V30 10 O -1.67461 0.474515 0 0
M  V30 11 C -1.00548 1.21766 0 0
M  V30 12 C -0.027329 1.00975 0 0
M  V30 13 C 0.641802 1.75289 0 0
M  V30 14 C 0.332785 2.70395 0 0
M  V30 15 C -0.645363 2.91186 0 0
M  V30 16 O -1.31449 2.16872 0 0
M  V30 17 C -0.95438 3.86292 0 0
M  V30 18 O -0.285249 4.60606 0 0
M  V30 19 C -0.594266 5.55712 0 0
M  V30 20 C 0.0748642 6.30026 0 0
M  V30 21 C -0.234153 7.25132 0 0
M  V30 22 C -1.2123 7.45923 0 0
M  V30 23 C -1.88143 6.71609 0 0
M  V30 24 O -1.57241 5.76503 0 0
M  V30 25 C -2.85958 6.924 0 0
M  V30 26 O -3.1686 7.87506 0 0
M  V30 27 O -1.52132 8.41029 0 0
M  V30 28 O 0.434978 7.99447 0 0
M  V30 29 O 1.05301 6.09235 0 0
M  V30 30 O 1.00192 3.44709 0 0
M  V30 31 O 1.61995 1.54498 0 0
M  V30 32 O 0.281688 0.0586917 0 0
M  V30 33 C 1.25984 -0.14922 0 0
M  V30 34 C 1.56885 -1.10028 0 0
M  V30 35 C 2.547 -1.30819 0 0
M  V30 36 C 3.21613 -0.565043 0 0
M  V30 37 C 2.90711 0.386013 0 0
M  V30 38 O 1.92897 0.593925 0 0
M  V30 39 C 3.57624 1.12916 0 0
M  V30 40 O 3.26723 2.08021 0 0
M  V30 41 O 4.19428 -0.772955 0 0
M  V30 42 O 2.85602 -2.25924 0 0
M  V30 43 O 0.899722 -1.84342 0 0
M  V30 44 C -4.66015 -1.54701 0 0
M  V30 45 C -5.24793 -2.35602 0 0
M  V30 46 C -4.66015 -3.16504 0 0
M  V30 47 C -3.70909 -2.85602 0 0
M  V30 48 C -3.70909 -1.85602 0 0
M  V30 49 C -2.84306 -1.35602 0 0
M  V30 50 C -1.97704 -1.85602 0 0
M  V30 51 O -1.11101 -1.35602 0 0
M  V30 52 C -1.97704 -2.85602 0 0
M  V30 53 C -2.84306 -3.35602 0 0
M  V30 54 C -2.84306 -4.35602 0 0
M  V30 55 C -1.97704 -4.85602 0 0
M  V30 56 C -1.11101 -4.35602 0 0
M  V30 57 C -1.11101 -3.35602 0 0
M  V30 58 C -0.244988 -2.85602 0 0
M  V30 59 C 0.621037 -3.35602 0 0
M  V30 60 C 0.621037 -4.35602 0 0
M  V30 61 C -0.244988 -4.85602 0 0
M  V30 62 C 0.255012 -5.72205 0 0
M  V30 63 C -0.744988 -5.72205 0 0
M  V30 64 O 1.48706 -4.85602 0 0
M  V30 65 C 2.35309 -4.35602 0 0
M  V30 66 C 3.21911 -4.85602 0 0
M  V30 67 C 4.08514 -4.35602 0 0
M  V30 68 C 4.08514 -3.35602 0 0
M  V30 69 C 3.21911 -2.85602 0 0
M  V30 70 O 2.35309 -3.35602 0 0
M  V30 71 C 3.21911 -1.85602 0 0
M  V30 72 O 2.35309 -1.35602 0 0
M  V30 73 C 2.35309 -0.356025 0 0
M  V30 74 C 3.21911 0.143975 0 0
M  V30 75 C 3.21911 1.14398 0 0
M  V30 76 C 2.35309 1.64398 0 0
M  V30 77 C 1.48706 1.14398 0 0
M  V30 78 O 1.48706 0.143975 0 0
M  V30 79 C 0.621037 1.64398 0 0
M  V30 80 O 0.621037 2.64398 0 0
M  V30 81 O 2.35309 2.64398 0 0
M  V30 82 O 4.08514 1.64398 0 0
M  V30 83 O 4.08514 -0.356025 0 0
M  V30 84 O 4.95116 -2.85602 0 0
M  V30 85 O 4.95116 -4.85602 0 0
M  V30 86 O 3.21911 -5.85602 0 0
M  V30 87 C -1.11101 -2.35602 0 0
M  V30 88 C -3.30235 -0.942479 0 0
M  V30 89 C -3.30235 -3.76957 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 44
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 32
M  V30 16 1 13 14
M  V30 17 1 13 31
M  V30 18 1 14 15
M  V30 19 1 14 30
M  V30 20 1 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 32 33
M  V30 36 1 33 38
M  V30 37 1 33 34
M  V30 38 1 34 35
M  V30 39 1 34 43
M  V30 40 1 35 36
M  V30 41 1 35 42
M  V30 42 1 36 37
M  V30 43 1 36 41
M  V30 44 1 37 38
M  V30 45 1 37 39
M  V30 46 1 39 40
M  V30 47 1 44 48
M  V30 48 1 44 45
M  V30 49 1 45 46
M  V30 50 1 46 47
M  V30 51 1 47 53
M  V30 52 1 47 48
M  V30 53 1 47 89
M  V30 54 1 48 49
M  V30 55 1 48 88
M  V30 56 1 49 50
M  V30 57 2 50 51
M  V30 58 1 50 52
M  V30 59 1 52 57
M  V30 60 1 52 53
M  V30 61 1 52 87
M  V30 62 1 53 54
M  V30 63 1 54 55
M  V30 64 2 55 56
M  V30 65 1 56 61
M  V30 66 1 56 57
M  V30 67 1 57 58
M  V30 68 1 58 59
M  V30 69 1 59 60
M  V30 70 1 60 61
M  V30 71 1 60 64
M  V30 72 1 61 62
M  V30 73 1 61 63
M  V30 74 1 64 65
M  V30 75 1 65 70
M  V30 76 1 65 66
M  V30 77 1 66 67
M  V30 78 1 66 86
M  V30 79 1 67 68
M  V30 80 1 67 85
M  V30 81 1 68 69
M  V30 82 1 68 84
M  V30 83 1 69 70
M  V30 84 1 69 71
M  V30 85 1 71 72
M  V30 86 1 72 73
M  V30 87 1 73 78
M  V30 88 1 73 74
M  V30 89 1 74 75
M  V30 90 1 74 83
M  V30 91 1 75 76
M  V30 92 1 75 82
M  V30 93 1 76 77
M  V30 94 1 76 81
M  V30 95 1 77 78
M  V30 96 1 77 79
M  V30 97 1 79 80
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