CAS号:140360-29-8-灰毡毛忍冬皂苷甲 - Macranthoidin A-科华智慧

1. 主信息

英文名:	Macranthoidin A
中文名:	灰毡毛忍冬皂苷甲
CAS编号:	140360-29-8
化学分子式：	C₅₉H₉₆O₂₇
化学分子量：	1237.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
来源：	川续断灰毡毛忍冬匙羹藤菰腺忍冬
结构类型：	三萜类
其它名称或标识：	3-O-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3 beta,23-dihydroxyolean-12-en-28-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranoside macranthoidin A

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%	480	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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,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-,55-,56-,57+,58+,59-/m0/s1

4.3 InChlKey

VUEGHZSQVJADCO-UGZFTLGKSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)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)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 86 95 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.42802 -2.96875 0 0
M  V30 2 C -2.57101 -2.47396 0 0
M  V30 3 C -2.57101 -1.48437 0 0
M  V30 4 C -1.71401 -0.989583 0 0
M  V30 5 C -0.857004 -1.48437 0 0
M  V30 6 C -0.857004 -2.47396 0 0
M  V30 7 O -1.71401 -2.96875 0 0
M  V30 8 O -1.20852e-14 -2.96875 0 0
M  V30 9 C -1.62601e-14 -3.95833 0 0
M  V30 10 C 0.857004 -4.45313 0 0
M  V30 11 C 0.857004 -5.44271 0 0
M  V30 12 C -2.28521e-14 -5.9375 0 0
M  V30 13 O -0.857004 -5.44271 0 0
M  V30 14 C -0.857004 -4.45313 0 0
M  V30 15 O -1.71401 -3.95833 0 0
M  V30 16 C -2.57101 -4.45312 0 0
M  V30 17 C -2.57101 -5.44271 0 0
M  V30 18 C -3.42802 -5.9375 0 0
M  V30 19 C -4.28502 -5.44271 0 0
M  V30 20 C -4.28502 -4.45312 0 0
M  V30 21 C -3.42802 -3.95833 0 0
M  V30 22 C -2.93323 -3.10133 0 0
M  V30 23 C -3.92281 -3.10133 0 0
M  V30 24 O -4.91239 -3.10133 0 0
M  V30 25 C -5.14203 -3.95833 0 0
M  V30 26 C -5.99903 -4.45312 0 0
M  V30 27 C -5.99903 -5.44271 0 0
M  V30 28 C -5.14203 -5.9375 0 0
M  V30 29 C -5.14203 -6.92708 0 0
M  V30 30 C -5.99903 -7.42187 0 0
M  V30 31 C -6.85603 -6.92708 0 0
M  V30 32 C -6.85603 -5.9375 0 0
M  V30 33 C -7.71304 -5.44271 0 0
M  V30 34 C -8.57004 -5.9375 0 0
M  V30 35 C -8.57004 -6.92708 0 0
M  V30 36 C -7.71304 -7.42187 0 0
M  V30 37 C -7.71304 -8.41146 0 0
M  V30 38 C -8.57004 -8.90625 0 0
M  V30 39 C -9.42705 -8.41146 0 0
M  V30 40 C -9.42705 -7.42187 0 0
M  V30 41 C -9.06483 -9.76325 0 0
M  V30 42 C -8.07525 -9.76325 0 0
M  V30 43 C -9.42705 -6.43229 0 0
M  V30 44 O -9.42705 -5.44271 0 0
M  V30 45 O -10.2841 -6.92708 0 0
M  V30 46 C -11.1411 -6.43229 0 0
M  V30 47 C -11.9981 -6.92708 0 0
M  V30 48 C -12.8551 -6.43229 0 0
M  V30 49 C -12.8551 -5.44271 0 0
M  V30 50 C -11.9981 -4.94792 0 0
M  V30 51 O -11.1411 -5.44271 0 0
M  V30 52 C -11.9981 -3.95833 0 0
M  V30 53 O -12.8551 -3.46354 0 0
M  V30 54 C -12.8551 -2.47396 0 0
M  V30 55 C -13.7121 -1.97917 0 0
M  V30 56 C -13.7121 -0.989583 0 0
M  V30 57 C -12.8551 -0.494792 0 0
M  V30 58 C -11.9981 -0.989583 0 0
M  V30 59 O -11.9981 -1.97917 0 0
M  V30 60 C -11.1411 -0.494792 0 0
M  V30 61 O -11.1411 0.494792 0 0
M  V30 62 O -12.8551 0.494792 0 0
M  V30 63 O -14.5691 -0.494792 0 0
M  V30 64 O -14.5691 -2.47396 0 0
M  V30 65 O -13.7121 -4.94792 0 0
M  V30 66 O -13.7121 -6.92708 0 0
M  V30 67 O -11.9981 -7.91667 0 0
M  V30 68 C -6.85603 -3.95833 0 0
M  V30 69 C -6.85603 -4.94792 0 0
M  V30 70 C -4.28502 -6.43229 0 0
M  V30 71 O 1.71401 -5.9375 0 0
M  V30 72 O 1.71401 -3.95833 0 0
M  V30 73 O -4.28477e-15 -0.989583 0 0
M  V30 74 O -1.71401 7.69061e-15 0 0
M  V30 75 C -0.857004 0.494792 0 0
M  V30 76 C -0.857004 1.48438 0 0
M  V30 77 C 8.3498e-15 1.97917 0 0
M  V30 78 C 0.857004 1.48437 0 0
M  V30 79 C 0.857004 0.494792 0 0
M  V30 80 O 0 0 0 0
M  V30 81 C 1.71401 -4.72423e-15 0 0
M  V30 82 O 1.71401 -0.989583 0 0
M  V30 83 O 1.71401 1.97917 0 0
M  V30 84 O 1.16458e-14 2.96875 0 0
M  V30 85 O -1.71401 1.97917 0 0
M  V30 86 O -3.42802 -0.989583 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 3
M  V30 4 1 3 4
M  V30 5 1 3 86
M  V30 6 1 4 5
M  V30 7 1 4 74
M  V30 8 1 5 6
M  V30 9 1 5 73
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 72
M  V30 17 1 11 12
M  V30 18 1 11 71
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 28
M  V30 28 1 19 20
M  V30 29 1 19 70
M  V30 30 1 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 1 25 26
M  V30 36 1 26 27
M  V30 37 1 27 32
M  V30 38 1 27 28
M  V30 39 1 27 69
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 31 36
M  V30 44 1 31 32
M  V30 45 1 32 33
M  V30 46 1 32 68
M  V30 47 1 33 34
M  V30 48 1 34 35
M  V30 49 1 35 40
M  V30 50 1 35 36
M  V30 51 1 35 43
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 38 41
M  V30 56 1 38 42
M  V30 57 1 39 40
M  V30 58 2 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 46 51
M  V30 62 1 46 47
M  V30 63 1 47 48
M  V30 64 1 47 67
M  V30 65 1 48 49
M  V30 66 1 48 66
M  V30 67 1 49 50
M  V30 68 1 49 65
M  V30 69 1 50 51
M  V30 70 1 50 52
M  V30 71 1 52 53
M  V30 72 1 53 54
M  V30 73 1 54 59
M  V30 74 1 54 55
M  V30 75 1 55 56
M  V30 76 1 55 64
M  V30 77 1 56 57
M  V30 78 1 56 63
M  V30 79 1 57 58
M  V30 80 1 57 62
M  V30 81 1 58 59
M  V30 82 1 58 60
M  V30 83 1 60 61
M  V30 84 1 74 75
M  V30 85 1 75 80
M  V30 86 1 75 76
M  V30 87 1 76 77
M  V30 88 1 76 85
M  V30 89 1 77 78
M  V30 90 1 77 84
M  V30 91 1 78 79
M  V30 92 1 78 83
M  V30 93 1 79 80
M  V30 94 1 79 81
M  V30 95 1 81 82
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