CAS号:136849-88-2-灰毡毛忍冬皂苷乙 - Macranthoidin B-科华智慧

1. 主信息

英文名:	Macranthoidin B
中文名:	灰毡毛忍冬皂苷乙
CAS编号:	136849-88-2
化学分子式：	C₆₅H₁₀₆O₃₂
化学分子量：	1399.5 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)OC1C(C(C(C(O1)CO)O)O)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-(1-4)-beta-D-glucopyranosyl-(1-3)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranosyl-3,23-dihydroxyolean-12-en-28-O-D-glucopyranosyl-(1-6)glucopyranoside macranthoidin B

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%	240	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)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-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/C65H106O32/c1-25-36(71)51(95-55-48(83)44(79)50(31(21-68)91-55)94-54-46(81)42(77)39(74)30(20-67)90-54)49(84)57(88-25)96-52-37(72)28(70)22-86-58(52)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)43(78)40(75)32(92-56)23-87-53-45(80)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,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-,61-,62-,63+,64+,65-/m0/s1

4.3 InChlKey

RKINZCVTEPSBCI-ZBXZRPIVSA-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)OC1C(C(C(C(O1)CO)O)O)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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 97 107 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.00605 -3.46759 0 0
M  V30 2 C -5.14804 -2.97222 0 0
M  V30 3 C -5.14804 -1.98148 0 0
M  V30 4 C -4.29003 -1.48611 0 0
M  V30 5 C -3.43203 -1.98148 0 0
M  V30 6 C -3.43203 -2.97222 0 0
M  V30 7 O -4.29003 -3.46759 0 0
M  V30 8 O -2.57402 -3.46759 0 0
M  V30 9 C -2.57402 -4.45833 0 0
M  V30 10 C -1.71601 -4.9537 0 0
M  V30 11 C -1.71601 -5.94444 0 0
M  V30 12 C -2.57402 -6.43981 0 0
M  V30 13 O -3.43203 -5.94444 0 0
M  V30 14 C -3.43203 -4.9537 0 0
M  V30 15 O -4.29003 -4.45833 0 0
M  V30 16 C -5.14804 -4.9537 0 0
M  V30 17 C -5.14804 -5.94444 0 0
M  V30 18 C -6.00605 -6.43981 0 0
M  V30 19 C -6.86405 -5.94444 0 0
M  V30 20 C -6.86405 -4.9537 0 0
M  V30 21 C -6.00605 -4.45833 0 0
M  V30 22 C -5.51068 -3.60033 0 0
M  V30 23 C -6.50142 -3.60033 0 0
M  V30 24 O -7.49216 -3.60033 0 0
M  V30 25 C -7.72206 -4.45833 0 0
M  V30 26 C -8.58007 -4.9537 0 0
M  V30 27 C -8.58007 -5.94444 0 0
M  V30 28 C -7.72206 -6.43981 0 0
M  V30 29 C -7.72206 -7.43056 0 0
M  V30 30 C -8.58007 -7.92593 0 0
M  V30 31 C -9.43807 -7.43056 0 0
M  V30 32 C -9.43807 -6.43981 0 0
M  V30 33 C -10.2961 -5.94444 0 0
M  V30 34 C -11.1541 -6.43981 0 0
M  V30 35 C -11.1541 -7.43056 0 0
M  V30 36 C -10.2961 -7.92593 0 0
M  V30 37 C -10.2961 -8.91667 0 0
M  V30 38 C -11.1541 -9.41204 0 0
M  V30 39 C -12.0121 -8.91667 0 0
M  V30 40 C -12.0121 -7.92593 0 0
M  V30 41 C -11.6495 -10.27 0 0
M  V30 42 C -10.6587 -10.27 0 0
M  V30 43 C -12.0121 -6.93519 0 0
M  V30 44 O -12.0121 -5.94444 0 0
M  V30 45 O -12.8701 -7.43056 0 0
M  V30 46 C -13.7281 -6.93519 0 0
M  V30 47 C -14.5861 -7.43056 0 0
M  V30 48 C -15.4441 -6.93519 0 0
M  V30 49 C -15.4441 -5.94444 0 0
M  V30 50 C -14.5861 -5.44907 0 0
M  V30 51 O -13.7281 -5.94444 0 0
M  V30 52 C -14.5861 -4.45833 0 0
M  V30 53 O -15.4441 -3.96296 0 0
M  V30 54 C -15.4441 -2.97222 0 0
M  V30 55 C -16.3021 -2.47685 0 0
M  V30 56 C -16.3021 -1.48611 0 0
M  V30 57 C -15.4441 -0.990741 0 0
M  V30 58 C -14.5861 -1.48611 0 0
M  V30 59 O -14.5861 -2.47685 0 0
M  V30 60 C -13.7281 -0.990741 0 0
M  V30 61 O -13.7281 9.6795e-15 0 0
M  V30 62 O -15.4441 1.49592e-14 0 0
M  V30 63 O -17.1601 -0.990741 0 0
M  V30 64 O -17.1601 -2.97222 0 0
M  V30 65 O -16.3021 -5.44907 0 0
M  V30 66 O -16.3021 -7.43056 0 0
M  V30 67 O -14.5861 -8.4213 0 0
M  V30 68 C -9.43807 -4.45833 0 0
M  V30 69 C -9.43807 -5.44907 0 0
M  V30 70 C -6.86405 -6.93519 0 0
M  V30 71 O -0.858007 -6.43981 0 0
M  V30 72 O -0.858007 -4.45833 0 0
M  V30 73 O -2.57402 -1.48611 0 0
M  V30 74 O -4.29003 -0.49537 0 0
M  V30 75 C -3.43203 5.27973e-15 0 0
M  V30 76 C -3.43203 0.990741 0 0
M  V30 77 C -2.57402 1.48611 0 0
M  V30 78 C -1.71601 0.990741 0 0
M  V30 79 C -1.71601 3.29983e-15 0 0
M  V30 80 O -2.57402 -0.49537 0 0
M  V30 81 C -0.858007 -0.49537 0 0
M  V30 82 O -0.858007 -1.48611 0 0
M  V30 83 O -0.858007 1.48611 0 0
M  V30 84 C 1.37493e-15 0.990741 0 0
M  V30 85 C 0.858007 1.48611 0 0
M  V30 86 C 1.71601 0.990741 0 0
M  V30 87 C 1.71601 -2.74986e-15 0 0
M  V30 88 C 0.858007 -0.49537 0 0
M  V30 89 O 0 0 0 0
M  V30 90 C 0.858007 -1.48611 0 0
M  V30 91 O 1.71601 -1.98148 0 0
M  V30 92 O 2.57402 -0.49537 0 0
M  V30 93 O 2.57402 1.48611 0 0
M  V30 94 O 0.858007 2.47685 0 0
M  V30 95 O -2.57402 2.47685 0 0
M  V30 96 O -4.29003 1.48611 0 0
M  V30 97 O -6.00605 -1.48611 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 97
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 96
M  V30 89 1 77 78
M  V30 90 1 77 95
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 96 1 83 84
M  V30 97 1 84 89
M  V30 98 1 84 85
M  V30 99 1 85 86
M  V30 100 1 85 94
M  V30 101 1 86 87
M  V30 102 1 86 93
M  V30 103 1 87 88
M  V30 104 1 87 92
M  V30 105 1 88 89
M  V30 106 1 88 90
M  V30 107 1 90 91
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