CAS号:849758-42-5-桔梗皂苷G1 - Deapi-platycoside E-科华智慧

1. 主信息

英文名:	Deapi-platycoside E
中文名:	桔梗皂苷G1
CAS编号:	849758-42-5
化学分子式：	C₆₄H₁₀₄O₃₄
化学分子量：	1417.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)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)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O
来源：	桔梗
结构类型：	三萜类
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≥95%	1792	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥95%	3520	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)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(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]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C64H104O34/c1-23-49(95-54-44(81)35(72)27(69)17-87-54)43(80)48(85)55(91-23)96-50-36(73)28(70)18-88-57(50)98-58(86)64-12-11-59(2,3)13-25(64)24-7-8-32-60(4)14-26(68)51(63(21-66,22-67)33(60)9-10-61(32,5)62(24,6)15-34(64)71)97-56-47(84)42(79)39(76)31(94-56)20-90-53-46(83)41(78)38(75)30(93-53)19-89-52-45(82)40(77)37(74)29(16-65)92-52/h7,23,25-57,65-85H,8-22H2,1-6H3/t23-,25-,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+,53+,54-,55-,56-,57-,60+,61+,62+,64+/m0/s1

4.3 InChlKey

UTBMWMLXRNXHHQ-ONYRRNLVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)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)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)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]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)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)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 98 108 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.687996 -0.687996 0 0
M  V30 2 C -0.436172 -1.62782 0 0
M  V30 3 C 0.503648 -1.87964 0 0
M  V30 4 C 0.755472 -2.81946 0 0
M  V30 5 C 0.067476 -3.50745 0 0
M  V30 6 C -0.872344 -3.25563 0 0
M  V30 7 O -1.12417 -2.31581 0 0
M  V30 8 O -1.56034 -3.94363 0 0
M  V30 9 C -2.50016 -3.6918 0 0
M  V30 10 C -2.75198 -2.75198 0 0
M  V30 11 C -3.6918 -2.50016 0 0
M  V30 12 C -4.3798 -3.18815 0 0
M  V30 13 O -4.12797 -4.12797 0 0
M  V30 14 C -3.18815 -4.3798 0 0
M  V30 15 O -2.93633 -5.31962 0 0
M  V30 16 C -4.31232 -6.69561 0 0
M  V30 17 O -3.80867 -8.57525 0 0
M  V30 18 C -5.25214 -6.44379 0 0
M  V30 19 C -6.09476 -5.9573 0 0
M  V30 20 C -6.93738 -6.44379 0 0
M  V30 21 C -6.93738 -7.41676 0 0
M  V30 22 C -6.09476 -7.90325 0 0
M  V30 23 C -5.25214 -7.41676 0 0
M  V30 24 C -4.40952 -7.90325 0 0
M  V30 25 C -4.40952 -8.87622 0 0
M  V30 26 C -3.5669 -9.3627 0 0
M  V30 27 C -2.72428 -8.87622 0 0
M  V30 28 C -2.72428 -7.90325 0 0
M  V30 29 C -3.5669 -7.41676 0 0
M  V30 30 C -3.5669 -6.44379 0 0
M  V30 31 C -4.40952 -5.9573 0 0
M  V30 32 O -4.40952 -4.98433 0 0
M  V30 33 C -1.88167 -6.44379 0 0
M  V30 34 C -1.88167 -7.41676 0 0
M  V30 35 C -1.03905 -7.90325 0 0
M  V30 36 C -1.03905 -8.87622 0 0
M  V30 37 C -1.88167 -9.3627 0 0
M  V30 38 C -1.88167 -10.3357 0 0
M  V30 39 C -1.03905 -10.8222 0 0
M  V30 40 C -0.196426 -10.3357 0 0
M  V30 41 C -0.196426 -9.3627 0 0
M  V30 42 C 0.29006 -8.52009 0 0
M  V30 43 O -0.196426 -7.67747 0 0
M  V30 44 C 0.776546 -9.3627 0 0
M  V30 45 O 1.26303 -8.52009 0 0
M  V30 46 O 0.646193 -10.8222 0 0
M  V30 47 C 1.48881 -10.3357 0 0
M  V30 48 C 2.33143 -10.8222 0 0
M  V30 49 C 3.17405 -10.3357 0 0
M  V30 50 C 3.17405 -9.3627 0 0
M  V30 51 C 2.33143 -8.87622 0 0
M  V30 52 O 1.48881 -9.3627 0 0
M  V30 53 C 2.33143 -7.90325 0 0
M  V30 54 O 3.17405 -7.41676 0 0
M  V30 55 C 3.17405 -6.44379 0 0
M  V30 56 C 2.33143 -5.9573 0 0
M  V30 57 C 2.33143 -4.98433 0 0
M  V30 58 C 3.17405 -4.49784 0 0
M  V30 59 C 4.01667 -4.98433 0 0
M  V30 60 O 4.01667 -5.9573 0 0
M  V30 61 C 4.85929 -4.49784 0 0
M  V30 62 O 5.70191 -4.98433 0 0
M  V30 63 C 6.54453 -4.49784 0 0
M  V30 64 C 6.54453 -3.52487 0 0
M  V30 65 C 7.38715 -3.03838 0 0
M  V30 66 C 8.22977 -3.52487 0 0
M  V30 67 C 8.22977 -4.49784 0 0
M  V30 68 O 7.38715 -4.98433 0 0
M  V30 69 C 9.07239 -4.98433 0 0
M  V30 70 O 9.91501 -4.49784 0 0
M  V30 71 O 9.07239 -3.03838 0 0
M  V30 72 O 7.38715 -2.06541 0 0
M  V30 73 O 5.70191 -3.03838 0 0
M  V30 74 O 3.17405 -3.52487 0 0
M  V30 75 O 1.48881 -4.49784 0 0
M  V30 76 O 1.48881 -6.44379 0 0
M  V30 77 O 4.01667 -8.87622 0 0
M  V30 78 O 4.01667 -10.8222 0 0
M  V30 79 O 2.33143 -11.7951 0 0
M  V30 80 O -1.03905 -11.7951 0 0
M  V30 81 C -2.72428 -9.84919 0 0
M  V30 82 C -2.72428 -6.93027 0 0
M  V30 83 C -7.42387 -8.25938 0 0
M  V30 84 C -7.91035 -7.41676 0 0
M  V30 85 O -3.94363 -1.56034 0 0
M  V30 86 O -2.06399 -2.06399 0 0
M  V30 87 O 0.3193 -4.44727 0 0
M  V30 88 O 1.69529 -3.07128 0 0
M  V30 89 O 1.19164 -1.19164 0 0
M  V30 90 C 0.93982 -0.251824 0 0
M  V30 91 C 1.62782 0.436172 0 0
M  V30 92 C 1.37599 1.37599 0 0
M  V30 93 C 0.436172 1.62782 0 0
M  V30 94 C -0.251824 0.93982 0 0
M  V30 95 O 0 -0 0 0
M  V30 96 O 0.184348 2.56764 0 0
M  V30 97 O 2.06399 2.06399 0 0
M  V30 98 O 2.56764 0.184348 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 89
M  V30 6 1 4 5
M  V30 7 1 4 88
M  V30 8 1 5 6
M  V30 9 1 5 87
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 86
M  V30 17 1 11 12
M  V30 18 1 11 85
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 2 16 17
M  V30 24 1 16 18
M  V30 25 1 18 23
M  V30 26 1 18 31
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 83
M  V30 32 1 21 84
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 24 29
M  V30 36 2 24 25
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 27 37
M  V30 40 1 27 28
M  V30 41 1 28 29
M  V30 42 1 28 34
M  V30 43 1 28 82
M  V30 44 1 29 30
M  V30 45 1 29 33
M  V30 46 1 30 31
M  V30 47 1 31 32
M  V30 48 1 34 35
M  V30 49 1 35 36
M  V30 50 1 36 41
M  V30 51 1 36 37
M  V30 52 1 37 38
M  V30 53 1 37 81
M  V30 54 1 38 39
M  V30 55 1 39 40
M  V30 56 1 39 80
M  V30 57 1 40 41
M  V30 58 1 40 46
M  V30 59 1 41 42
M  V30 60 1 41 44
M  V30 61 1 42 43
M  V30 62 1 44 45
M  V30 63 1 46 47
M  V30 64 1 47 52
M  V30 65 1 47 48
M  V30 66 1 48 49
M  V30 67 1 48 79
M  V30 68 1 49 50
M  V30 69 1 49 78
M  V30 70 1 50 51
M  V30 71 1 50 77
M  V30 72 1 51 52
M  V30 73 1 51 53
M  V30 74 1 53 54
M  V30 75 1 54 55
M  V30 76 1 55 60
M  V30 77 1 55 56
M  V30 78 1 56 57
M  V30 79 1 56 76
M  V30 80 1 57 58
M  V30 81 1 57 75
M  V30 82 1 58 59
M  V30 83 1 58 74
M  V30 84 1 59 60
M  V30 85 1 59 61
M  V30 86 1 61 62
M  V30 87 1 62 63
M  V30 88 1 63 68
M  V30 89 1 63 64
M  V30 90 1 64 65
M  V30 91 1 64 73
M  V30 92 1 65 66
M  V30 93 1 65 72
M  V30 94 1 66 67
M  V30 95 1 66 71
M  V30 96 1 67 68
M  V30 97 1 67 69
M  V30 98 1 69 70
M  V30 99 1 89 90
M  V30 100 1 90 95
M  V30 101 1 90 91
M  V30 102 1 91 92
M  V30 103 1 91 98
M  V30 104 1 92 93
M  V30 105 1 92 97
M  V30 106 1 93 94
M  V30 107 1 93 96
M  V30 108 1 94 95
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
桔梗	Platycodon Root	Radix Platycodi

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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