CAS号:237068-41-6-桔梗皂苷E - Platycoside E-科华智慧

1. 主信息

英文名:	Platycoside E
中文名:	桔梗皂苷E
CAS编号:	237068-41-6
化学分子式：	C₆₉H₁₁₂O₃₈
化学分子量：	1549.6 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)OC1C(C(CO1)(CO)O)O)O
来源：	桔梗
结构类型：	三萜类
其它名称或标识：	3-O-beta-glucopyranosyl-(1,6)-beta-glucopyranosyl-(1,6)-beta-D-glucopyranosyl-2beta,3beta,16alpha,23,24-pentahydroxyolean-12-ene-28-oic acid 28-O-beta-apiofuranosyl-(1,3)-beta-xylopyranosyl-(1,4)-alpha-rhamnopyranosyl-(1,2)-alpha-arabinopyranoside platycoside E

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≥98%	1600	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	1920	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)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-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/C69H112O38/c1-25-50(103-57-49(90)51(30(76)18-94-57)104-61-53(91)68(93,23-73)24-98-61)44(85)48(89)58(99-25)105-52-37(78)29(75)17-95-60(52)107-62(92)69-12-11-63(2,3)13-27(69)26-7-8-34-64(4)14-28(74)54(67(21-71,22-72)35(64)9-10-65(34,5)66(26,6)15-36(69)77)106-59-47(88)43(84)40(81)33(102-59)20-97-56-46(87)42(83)39(80)32(101-56)19-96-55-45(86)41(82)38(79)31(16-70)100-55/h7,25,27-61,70-91,93H,8-24H2,1-6H3/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-,59-,60-,61-,64+,65+,66+,68+,69+/m0/s1

4.3 InChlKey

TZSYJZBVJYXHEK-SNQGWRGYSA-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)OC1C(C(CO1)(CO)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[C@H]1[C@@H]([C@](CO1)(CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 107 118 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.30493 0.643167 0 0
M  V30 2 C 4.9945 1.33274 0 0
M  V30 3 C 4.7421 2.27472 0 0
M  V30 4 C 5.43168 2.96429 0 0
M  V30 5 C 6.37365 2.71189 0 0
M  V30 6 C 6.62606 1.76992 0 0
M  V30 7 O 5.93648 1.08034 0 0
M  V30 8 O 7.56803 1.51751 0 0
M  V30 9 C 7.82044 0.575536 0 0
M  V30 10 C 7.13086 -0.114039 0 0
M  V30 11 C 7.38326 -1.05602 0 0
M  V30 12 C 8.32524 -1.30842 0 0
M  V30 13 O 9.01481 -0.618843 0 0
M  V30 14 C 8.76241 0.323134 0 0
M  V30 15 O 9.45199 1.01271 0 0
M  V30 16 C 11.3359 0.507905 0 0
M  V30 17 O 12.7151 1.88706 0 0
M  V30 18 C 11.5883 -0.434072 0 0
M  V30 19 C 11.5883 -1.40928 0 0
M  V30 20 C 12.4329 -1.89688 0 0
M  V30 21 C 13.2775 -1.40928 0 0
M  V30 22 C 13.2775 -0.434072 0 0
M  V30 23 C 12.4329 0.0535314 0 0
M  V30 24 C 12.4329 1.02874 0 0
M  V30 25 C 13.2775 1.51634 0 0
M  V30 26 C 13.2775 2.49155 0 0
M  V30 27 C 12.4329 2.97915 0 0
M  V30 28 C 11.5883 2.49155 0 0
M  V30 29 C 11.5883 1.51634 0 0
M  V30 30 C 10.7438 1.02874 0 0
M  V30 31 C 10.7438 0.0535314 0 0
M  V30 32 O 9.89924 -0.434072 0 0
M  V30 33 C 9.89924 2.49155 0 0
M  V30 34 C 10.7438 2.97915 0 0
M  V30 35 C 10.7438 3.95436 0 0
M  V30 36 C 11.5883 4.44196 0 0
M  V30 37 C 12.4329 3.95436 0 0
M  V30 38 C 13.2775 4.44196 0 0
M  V30 39 C 13.2775 5.41717 0 0
M  V30 40 C 12.4329 5.90477 0 0
M  V30 41 C 11.5883 5.41717 0 0
M  V30 42 C 10.6131 5.41717 0 0
M  V30 43 O 10.1255 4.57261 0 0
M  V30 44 C 11.1007 6.26172 0 0
M  V30 45 O 10.1255 6.26172 0 0
M  V30 46 O 12.4329 6.87998 0 0
M  V30 47 C 13.2775 7.36758 0 0
M  V30 48 C 13.2775 8.34279 0 0
M  V30 49 C 14.122 8.83039 0 0
M  V30 50 C 14.9666 8.34279 0 0
M  V30 51 C 14.9666 7.36758 0 0
M  V30 52 O 14.122 6.87998 0 0
M  V30 53 C 15.8111 6.87998 0 0
M  V30 54 O 16.6557 7.36758 0 0
M  V30 55 C 17.5002 6.87998 0 0
M  V30 56 C 17.5002 5.90477 0 0
M  V30 57 C 18.3448 5.41717 0 0
M  V30 58 C 19.1893 5.90477 0 0
M  V30 59 C 19.1893 6.87998 0 0
M  V30 60 O 18.3448 7.36758 0 0
M  V30 61 C 20.0339 7.36758 0 0
M  V30 62 O 20.0339 8.34279 0 0
M  V30 63 C 20.8784 8.83039 0 0
M  V30 64 C 20.8784 9.8056 0 0
M  V30 65 C 21.723 10.2932 0 0
M  V30 66 C 22.5675 9.8056 0 0
M  V30 67 C 22.5675 8.83039 0 0
M  V30 68 O 21.723 8.34279 0 0
M  V30 69 C 23.4121 8.34279 0 0
M  V30 70 O 24.2566 8.83039 0 0
M  V30 71 O 23.4121 10.2932 0 0
M  V30 72 O 21.723 11.2684 0 0
M  V30 73 O 20.0339 10.2932 0 0
M  V30 74 O 20.0339 5.41717 0 0
M  V30 75 O 18.3448 4.44196 0 0
M  V30 76 O 16.6557 5.41717 0 0
M  V30 77 O 15.8111 8.83039 0 0
M  V30 78 O 14.122 9.8056 0 0
M  V30 79 O 12.4329 8.83039 0 0
M  V30 80 O 14.122 5.90477 0 0
M  V30 81 C 13.2775 3.46675 0 0
M  V30 82 C 10.7438 2.00394 0 0
M  V30 83 C 14.2527 -1.40928 0 0
M  V30 84 C 13.7651 -2.25383 0 0
M  V30 85 O 6.69369 -1.74559 0 0
M  V30 86 O 6.18888 0.138363 0 0
M  V30 87 O 7.06323 3.40147 0 0
M  V30 88 O 5.17927 3.90627 0 0
M  V30 89 O 3.80012 2.52712 0 0
M  V30 90 C 3.11055 1.83755 0 0
M  V30 91 C 2.16857 2.08995 0 0
M  V30 92 C 1.479 1.40037 0 0
M  V30 93 C 1.7314 0.458396 0 0
M  V30 94 C 2.67338 0.205994 0 0
M  V30 95 O 3.36295 0.895569 0 0
M  V30 96 O 1.04182 -0.231179 0 0
M  V30 97 O 0.537019 1.65278 0 0
M  V30 98 C -0.152556 0.9632 0 0
M  V30 99 C -1.11576 1.11576 0 0
M  V30 100 C -1.55849 0.246841 0 0
M  V30 101 C -0.868915 -0.442735 0 0
M  V30 102 O -0 -0 0 0
M  V30 103 C -2.31637 -0.366877 0 0
M  V30 104 O -2.16381 -1.33008 0 0
M  V30 105 O -2.46892 0.596323 0 0
M  V30 106 O -1.55849 1.98467 0 0
M  V30 107 O 1.91617 3.03193 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 91 107
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 109 1 97 98
M  V30 110 1 98 102
M  V30 111 1 98 99
M  V30 112 1 99 100
M  V30 113 1 99 106
M  V30 114 1 100 101
M  V30 115 1 100 103
M  V30 116 1 100 105
M  V30 117 1 101 102
M  V30 118 1 103 104
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