CAS号:66663-90-9-桔梗皂苷D2 - Platycodin D2-科华智慧

1. 主信息

英文名:	Platycodin D2
中文名:	桔梗皂苷D2
CAS编号:	66663-90-9
化学分子式：	C₆₃H₁₀₂O₃₃
化学分子量：	1387.5 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)CO)O)OC9C(C(C(C(O9)CO)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：	-
结构类型：	三萜类
其它名称或标识：	platycodigenin 3-O-(glucopyranosyl-(1-3)-glucopyranosyl)-28-O-(apiofuranosyl-(1-3)-xylopyranosyl-(1-4)-rhamnopyranosyl-(1-2)-arabinopyranoside) platycodin D2

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%	1664	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)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C63H102O33/c1-24-44(91-50-42(80)45(29(71)19-85-50)92-55-48(82)62(84,22-68)23-87-55)39(77)41(79)51(88-24)94-47-35(73)28(70)18-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(69)49(61(20-66,21-67)33(58)9-10-59(32,5)60(25,6)15-34(63)72)95-53-43(81)46(37(75)31(17-65)90-53)93-52-40(78)38(76)36(74)30(16-64)89-52/h7,24,26-55,64-82,84H,8-23H2,1-6H3/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-,53-,54-,55-,58+,59+,60+,62+,63+/m0/s1

4.3 InChlKey

PXQNZQURQNZGKZ-MXNHKPIDSA-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)CO)O)OC9C(C(C(C(O9)CO)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)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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 96 106 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.52516 -5.95585 0 0
M  V30 2 C 3.2128 -5.26821 0 0
M  V30 3 C 2.96111 -4.32887 0 0
M  V30 4 C 3.64875 -3.64122 0 0
M  V30 5 C 4.5881 -3.89292 0 0
M  V30 6 C 4.83979 -4.83226 0 0
M  V30 7 O 4.15215 -5.5199 0 0
M  V30 8 O 5.77913 -5.08395 0 0
M  V30 9 C 6.03083 -6.02329 0 0
M  V30 10 C 5.34318 -6.71094 0 0
M  V30 11 C 5.59488 -7.65028 0 0
M  V30 12 C 6.53422 -7.90197 0 0
M  V30 13 O 7.22186 -7.21433 0 0
M  V30 14 C 6.97017 -6.27499 0 0
M  V30 15 O 7.65781 -5.58734 0 0
M  V30 16 C 9.53649 -6.09073 0 0
M  V30 17 O 10.9118 -4.71544 0 0
M  V30 18 C 9.78819 -7.03008 0 0
M  V30 19 C 9.78819 -8.00255 0 0
M  V30 20 C 10.6304 -8.48879 0 0
M  V30 21 C 11.4726 -8.00255 0 0
M  V30 22 C 11.4726 -7.03008 0 0
M  V30 23 C 10.6304 -6.54384 0 0
M  V30 24 C 10.6304 -5.57136 0 0
M  V30 25 C 11.4726 -5.08512 0 0
M  V30 26 C 11.4726 -4.11264 0 0
M  V30 27 C 10.6304 -3.62641 0 0
M  V30 28 C 9.78819 -4.11264 0 0
M  V30 29 C 9.78819 -5.08512 0 0
M  V30 30 C 8.946 -5.57136 0 0
M  V30 31 C 8.946 -6.54384 0 0
M  V30 32 O 8.10381 -7.03008 0 0
M  V30 33 C 8.10381 -4.11264 0 0
M  V30 34 C 8.946 -3.62641 0 0
M  V30 35 C 8.946 -2.65393 0 0
M  V30 36 C 9.78819 -2.16769 0 0
M  V30 37 C 10.6304 -2.65393 0 0
M  V30 38 C 11.4726 -2.16769 0 0
M  V30 39 C 11.4726 -1.19521 0 0
M  V30 40 C 10.6304 -0.708974 0 0
M  V30 41 C 9.78819 -1.19521 0 0
M  V30 42 C 8.81571 -1.19521 0 0
M  V30 43 O 8.32947 -2.0374 0 0
M  V30 44 C 9.30195 -0.353023 0 0
M  V30 45 O 8.32947 -0.353023 0 0
M  V30 46 O 10.6304 0.263503 0 0
M  V30 47 C 9.78819 0.749741 0 0
M  V30 48 C 9.78819 1.72222 0 0
M  V30 49 C 8.946 2.20846 0 0
M  V30 50 C 8.10381 1.72222 0 0
M  V30 51 C 8.10381 0.749741 0 0
M  V30 52 O 8.946 0.263503 0 0
M  V30 53 C 7.26162 0.263503 0 0
M  V30 54 O 6.41943 0.749741 0 0
M  V30 55 O 7.26162 2.20846 0 0
M  V30 56 O 8.946 3.18093 0 0
M  V30 57 C 8.10381 3.66717 0 0
M  V30 58 C 8.10381 4.63965 0 0
M  V30 59 C 7.26162 5.12589 0 0
M  V30 60 C 6.41943 4.63965 0 0
M  V30 61 C 6.41943 3.66717 0 0
M  V30 62 O 7.26162 3.18093 0 0
M  V30 63 C 5.57724 3.18093 0 0
M  V30 64 O 4.73505 3.66717 0 0
M  V30 65 O 5.57724 5.12589 0 0
M  V30 66 O 7.26162 6.09837 0 0
M  V30 67 O 8.946 5.12589 0 0
M  V30 68 O 10.6304 2.20846 0 0
M  V30 69 O 12.3148 -0.708974 0 0
M  V30 70 C 11.4726 -3.14017 0 0
M  V30 71 C 8.946 -4.59888 0 0
M  V30 72 C 12.445 -8.00255 0 0
M  V30 73 C 11.9588 -8.84474 0 0
M  V30 74 O 4.90723 -8.33792 0 0
M  V30 75 O 4.40384 -6.45924 0 0
M  V30 76 O 5.27574 -3.20527 0 0
M  V30 77 O 3.39706 -2.70188 0 0
M  V30 78 O 2.02177 -4.07717 0 0
M  V30 79 C 1.77007 -3.13783 0 0
M  V30 80 C 0.830732 -2.88613 0 0
M  V30 81 C 0.579037 -1.94679 0 0
M  V30 82 C 1.26668 -1.25915 0 0
M  V30 83 C 2.20602 -1.51084 0 0
M  V30 84 O 2.45772 -2.45018 0 0
M  V30 85 O 1.01499 -0.319807 0 0
M  V30 86 O -0.360304 -1.6951 0 0
M  V30 87 C -0.612 -0.755757 0 0
M  V30 88 C -1.51989 -0.407252 0 0
M  V30 89 C -1.46899 0.563892 0 0
M  V30 90 C -0.529649 0.815588 0 0
M  V30 91 O -0 -0 0 0
M  V30 92 C -1.81749 1.47178 0 0
M  V30 93 O -1.20549 2.22753 0 0
M  V30 94 O -2.42949 0.716021 0 0
M  V30 95 O -2.33547 -0.936901 0 0
M  V30 96 O 0.143087 -3.57378 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 78
M  V30 6 1 4 5
M  V30 7 1 4 77
M  V30 8 1 5 6
M  V30 9 1 5 76
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 75
M  V30 17 1 11 12
M  V30 18 1 11 74
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 72
M  V30 32 1 21 73
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 71
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 70
M  V30 54 1 38 39
M  V30 55 1 39 40
M  V30 56 1 39 69
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 68
M  V30 68 1 49 50
M  V30 69 1 49 56
M  V30 70 1 50 51
M  V30 71 1 50 55
M  V30 72 1 51 52
M  V30 73 1 51 53
M  V30 74 1 53 54
M  V30 75 1 56 57
M  V30 76 1 57 62
M  V30 77 1 57 58
M  V30 78 1 58 59
M  V30 79 1 58 67
M  V30 80 1 59 60
M  V30 81 1 59 66
M  V30 82 1 60 61
M  V30 83 1 60 65
M  V30 84 1 61 62
M  V30 85 1 61 63
M  V30 86 1 63 64
M  V30 87 1 78 79
M  V30 88 1 79 84
M  V30 89 1 79 80
M  V30 90 1 80 81
M  V30 91 1 80 96
M  V30 92 1 81 82
M  V30 93 1 81 86
M  V30 94 1 82 83
M  V30 95 1 82 85
M  V30 96 1 83 84
M  V30 97 1 86 87
M  V30 98 1 87 91
M  V30 99 1 87 88
M  V30 100 1 88 89
M  V30 101 1 88 95
M  V30 102 1 89 90
M  V30 103 1 89 92
M  V30 104 1 89 94
M  V30 105 1 90 91
M  V30 106 1 92 93
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