CAS号:2146088-13-1-罗汉果皂苷VIA - Mogroside VI A-科华智慧

1. 主信息

英文名:	Mogroside VI A
中文名:	罗汉果皂苷VIA
CAS编号:	2146088-13-1
化学分子式：	C₆₆H₁₁₂O₃₄
化学分子量：	1449.6 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(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)C)O)C)C
来源：	罗汉果
结构类型：	N/A
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≥97%	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

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9R,10R,11R,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]-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)99-61-55(100-60-54(87)46(79)40(73)30(20-69)94-60)49(82)43(76)33(97-61)23-90-57-51(84)45(78)39(72)29(19-68)93-57)25-15-16-64(6)34-12-10-26-27(66(34,8)35(70)17-65(25,64)7)11-14-36(62(26,2)3)98-59-53(86)48(81)42(75)32(96-59)22-91-58-52(85)47(80)41(74)31(95-58)21-89-56-50(83)44(77)38(71)28(18-67)92-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,64+,65-,66+/m1/s1

4.3 InChlKey

LEXMIJUWSYGUOM-QHOFTYMRSA-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(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)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[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(C[C@H]([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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)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 100 109 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.6653 -1.27746 0 0
M  V30 2 C -4.68716 -1.48538 0 0
M  V30 3 C -4.01803 -0.742231 0 0
M  V30 4 C -4.32704 0.208826 0 0
M  V30 5 C -3.65791 0.95197 0 0
M  V30 6 C -3.96693 1.90303 0 0
M  V30 7 C -3.75902 2.88117 0 0
M  V30 8 C -3.01587 2.21204 0 0
M  V30 9 O -4.94508 2.11094 0 0
M  V30 10 O -2.67976 0.744059 0 0
M  V30 11 C -2.01063 1.4872 0 0
M  V30 12 C -1.03249 1.27929 0 0
M  V30 13 C -0.363356 2.02244 0 0
M  V30 14 C -0.672373 2.97349 0 0
M  V30 15 C -1.65052 3.1814 0 0
M  V30 16 O -2.31965 2.43826 0 0
M  V30 17 C -1.95954 4.13246 0 0
M  V30 18 O -1.29041 4.87561 0 0
M  V30 19 C -1.59942 5.82666 0 0
M  V30 20 C -0.930293 6.56981 0 0
M  V30 21 C -1.23931 7.52086 0 0
M  V30 22 C -2.21746 7.72878 0 0
M  V30 23 C -2.88659 6.98563 0 0
M  V30 24 O -2.57757 6.03457 0 0
M  V30 25 C -3.86474 7.19354 0 0
M  V30 26 O -4.17375 8.1446 0 0
M  V30 27 O -2.52647 8.67983 0 0
M  V30 28 O -0.57018 8.26401 0 0
M  V30 29 O 0.0478542 6.3619 0 0
M  V30 30 O -0.00324242 3.71664 0 0
M  V30 31 O 0.614792 1.81452 0 0
M  V30 32 O -0.72347 0.328235 0 0
M  V30 33 C 0.254678 0.120324 0 0
M  V30 34 C 0.563695 -0.830733 0 0
M  V30 35 C 1.54184 -1.03864 0 0
M  V30 36 C 2.21097 -0.2955 0 0
M  V30 37 C 1.90196 0.655557 0 0
M  V30 38 O 0.923809 0.863468 0 0
M  V30 39 C 2.57109 1.3987 0 0
M  V30 40 O 2.26207 2.34976 0 0
M  V30 41 O 3.18912 -0.503411 0 0
M  V30 42 O 1.85086 -1.9897 0 0
M  V30 43 O -0.105436 -1.57388 0 0
M  V30 44 C -4.37814 -2.43643 0 0
M  V30 45 C -4.96592 -3.24545 0 0
M  V30 46 C -4.37814 -4.05447 0 0
M  V30 47 C -3.42708 -3.74545 0 0
M  V30 48 C -3.42708 -2.74545 0 0
M  V30 49 C -2.56106 -2.24545 0 0
M  V30 50 C -1.69503 -2.74545 0 0
M  V30 51 C -1.69503 -3.74545 0 0
M  V30 52 C -2.56106 -4.24545 0 0
M  V30 53 C -2.56106 -5.24545 0 0
M  V30 54 C -1.69503 -5.74545 0 0
M  V30 55 C -0.829007 -5.24545 0 0
M  V30 56 C -0.829007 -4.24545 0 0
M  V30 57 C 0.0370185 -3.74545 0 0
M  V30 58 C 0.903044 -4.24545 0 0
M  V30 59 C 0.903044 -5.24545 0 0
M  V30 60 C 0.0370185 -5.74545 0 0
M  V30 61 C 0.537018 -6.61147 0 0
M  V30 62 C -0.462982 -6.61147 0 0
M  V30 63 O 1.76907 -5.74545 0 0
M  V30 64 C 2.63509 -5.24545 0 0
M  V30 65 C 3.50112 -5.74545 0 0
M  V30 66 C 4.36715 -5.24545 0 0
M  V30 67 C 4.36715 -4.24545 0 0
M  V30 68 C 3.50112 -3.74545 0 0
M  V30 69 O 2.63509 -4.24545 0 0
M  V30 70 C 3.50112 -2.74545 0 0
M  V30 71 O 4.36715 -2.24545 0 0
M  V30 72 C 4.36715 -1.24545 0 0
M  V30 73 C 5.23317 -0.745449 0 0
M  V30 74 C 5.23317 0.254551 0 0
M  V30 75 C 4.36715 0.754551 0 0
M  V30 76 C 3.50112 0.254551 0 0
M  V30 77 O 3.50112 -0.745449 0 0
M  V30 78 C 2.63509 0.754551 0 0
M  V30 79 O 2.63509 1.75455 0 0
M  V30 80 C 1.76907 2.25455 0 0
M  V30 81 C 1.76907 3.25455 0 0
M  V30 82 C 0.903044 3.75455 0 0
M  V30 83 C 0.0370185 3.25455 0 0
M  V30 84 C 0.0370185 2.25455 0 0
M  V30 85 O 0.903044 1.75455 0 0
M  V30 86 C -0.829007 1.75455 0 0
M  V30 87 O -1.69503 2.25455 0 0
M  V30 88 O -0.829007 3.75455 0 0
M  V30 89 O 0.903044 4.75455 0 0
M  V30 90 O 2.63509 3.75455 0 0
M  V30 91 O 4.36715 1.75455 0 0
M  V30 92 O 6.0992 0.754551 0 0
M  V30 93 O 6.0992 -1.24545 0 0
M  V30 94 O 5.23317 -3.74545 0 0
M  V30 95 O 5.23317 -5.74545 0 0
M  V30 96 O 3.50112 -6.74545 0 0
M  V30 97 C -0.829007 -3.24545 0 0
M  V30 98 O -0.829007 -2.24545 0 0
M  V30 99 C -3.02035 -1.8319 0 0
M  V30 100 C -3.02035 -4.65899 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 52
M  V30 52 1 47 48
M  V30 53 1 47 100
M  V30 54 1 48 49
M  V30 55 1 48 99
M  V30 56 1 49 50
M  V30 57 1 50 51
M  V30 58 1 50 98
M  V30 59 1 51 56
M  V30 60 1 51 52
M  V30 61 1 51 97
M  V30 62 1 52 53
M  V30 63 1 53 54
M  V30 64 2 54 55
M  V30 65 1 55 60
M  V30 66 1 55 56
M  V30 67 1 56 57
M  V30 68 1 57 58
M  V30 69 1 58 59
M  V30 70 1 59 60
M  V30 71 1 59 63
M  V30 72 1 60 61
M  V30 73 1 60 62
M  V30 74 1 63 64
M  V30 75 1 64 69
M  V30 76 1 64 65
M  V30 77 1 65 66
M  V30 78 1 65 96
M  V30 79 1 66 67
M  V30 80 1 66 95
M  V30 81 1 67 68
M  V30 82 1 67 94
M  V30 83 1 68 69
M  V30 84 1 68 70
M  V30 85 1 70 71
M  V30 86 1 71 72
M  V30 87 1 72 77
M  V30 88 1 72 73
M  V30 89 1 73 74
M  V30 90 1 73 93
M  V30 91 1 74 75
M  V30 92 1 74 92
M  V30 93 1 75 76
M  V30 94 1 75 91
M  V30 95 1 76 77
M  V30 96 1 76 78
M  V30 97 1 78 79
M  V30 98 1 79 80
M  V30 99 1 80 85
M  V30 100 1 80 81
M  V30 101 1 81 82
M  V30 102 1 81 90
M  V30 103 1 82 83
M  V30 104 1 82 89
M  V30 105 1 83 84
M  V30 106 1 83 88
M  V30 107 1 84 85
M  V30 108 1 84 86
M  V30 109 1 86 87
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