CAS号:58479-68-8-桔梗皂苷D - Platycodin D-科华智慧

1. 主信息

英文名:	Platycodin D
中文名:	桔梗皂苷D
CAS编号:	58479-68-8
化学分子式：	C₅₇H₉₂O₂₈
化学分子量：	1225.3 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)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)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：	platycodin D

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%	432	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1440	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-(hydroxymethyl)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/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,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-,52+,53+,54+,56+,57+/m0/s1

4.3 InChlKey

CYBWUNOAQPMRBA-NDTOZIJESA-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)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)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)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)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 85 94 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.27785 -0.639121 0 0
M  V30 2 C -4.96309 -1.32436 0 0
M  V30 3 C -4.71227 -2.26041 0 0
M  V30 4 C -5.39751 -2.94565 0 0
M  V30 5 C -6.33356 -2.69483 0 0
M  V30 6 C -6.58438 -1.75878 0 0
M  V30 7 O -5.89914 -1.07354 0 0
M  V30 8 O -7.52043 -1.50797 0 0
M  V30 9 C -7.77124 -0.571916 0 0
M  V30 10 C -7.086 0.113322 0 0
M  V30 11 C -7.33682 1.04937 0 0
M  V30 12 C -8.27287 1.30019 0 0
M  V30 13 O -8.95811 0.61495 0 0
M  V30 14 C -8.70729 -0.321102 0 0
M  V30 15 O -9.39253 -1.00634 0 0
M  V30 16 C -11.2646 -0.50471 0 0
M  V30 17 O -12.6351 -1.87519 0 0
M  V30 18 C -11.5154 0.431341 0 0
M  V30 19 C -11.5154 1.40041 0 0
M  V30 20 C -12.3547 1.88495 0 0
M  V30 21 C -13.1939 1.40041 0 0
M  V30 22 C -13.1939 0.431341 0 0
M  V30 23 C -12.3547 -0.0531947 0 0
M  V30 24 C -12.3547 -1.02227 0 0
M  V30 25 C -13.1939 -1.5068 0 0
M  V30 26 C -13.1939 -2.47588 0 0
M  V30 27 C -12.3547 -2.96041 0 0
M  V30 28 C -11.5154 -2.47588 0 0
M  V30 29 C -11.5154 -1.5068 0 0
M  V30 30 C -10.6762 -1.02227 0 0
M  V30 31 C -10.6762 -0.0531947 0 0
M  V30 32 O -9.83697 0.431341 0 0
M  V30 33 C -9.83697 -2.47588 0 0
M  V30 34 C -10.6762 -2.96041 0 0
M  V30 35 C -10.6762 -3.92948 0 0
M  V30 36 C -11.5154 -4.41402 0 0
M  V30 37 C -12.3547 -3.92948 0 0
M  V30 38 C -13.1939 -4.41402 0 0
M  V30 39 C -13.1939 -5.38309 0 0
M  V30 40 C -12.3547 -5.86763 0 0
M  V30 41 C -11.5154 -5.38309 0 0
M  V30 42 C -10.5464 -5.38309 0 0
M  V30 43 O -10.0618 -6.22233 0 0
M  V30 44 C -11.0309 -6.22233 0 0
M  V30 45 O -11.5154 -7.06157 0 0
M  V30 46 O -12.3547 -6.8367 0 0
M  V30 47 C -13.1939 -7.32124 0 0
M  V30 48 C -13.1939 -8.29031 0 0
M  V30 49 C -14.0332 -8.77484 0 0
M  V30 50 C -14.8724 -8.29031 0 0
M  V30 51 C -14.8724 -7.32124 0 0
M  V30 52 O -14.0332 -6.8367 0 0
M  V30 53 C -15.7117 -6.8367 0 0
M  V30 54 O -16.5509 -7.32124 0 0
M  V30 55 O -15.7117 -8.77484 0 0
M  V30 56 O -14.0332 -9.74392 0 0
M  V30 57 O -12.3547 -8.77484 0 0
M  V30 58 O -14.0332 -5.86763 0 0
M  V30 59 C -13.1939 -3.44495 0 0
M  V30 60 C -10.6762 -1.99134 0 0
M  V30 61 C -14.163 1.40041 0 0
M  V30 62 C -13.6785 2.23965 0 0
M  V30 63 O -6.65158 1.73461 0 0
M  V30 64 O -6.14995 -0.137493 0 0
M  V30 65 O -7.0188 -3.38007 0 0
M  V30 66 O -5.14669 -3.8817 0 0
M  V30 67 O -3.77622 -2.51123 0 0
M  V30 68 C -3.09098 -1.82599 0 0
M  V30 69 C -2.15493 -2.0768 0 0
M  V30 70 C -1.46969 -1.39156 0 0
M  V30 71 C -1.72051 -0.455513 0 0
M  V30 72 C -2.65656 -0.204698 0 0
M  V30 73 O -3.3418 -0.889936 0 0
M  V30 74 O -1.03527 0.229725 0 0
M  V30 75 O -0.533641 -1.64238 0 0
M  V30 76 C 0.151596 -0.957141 0 0
M  V30 77 C 1.10874 -1.10874 0 0
M  V30 78 C 1.54869 -0.245288 0 0
M  V30 79 C 0.86345 0.43995 0 0
M  V30 80 O 0 0 0 0
M  V30 81 C 2.3018 0.364569 0 0
M  V30 82 O 2.1502 1.32171 0 0
M  V30 83 O 2.45339 -0.592572 0 0
M  V30 84 O 1.54869 -1.97219 0 0
M  V30 85 O -1.90412 -3.01285 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 67
M  V30 6 1 4 5
M  V30 7 1 4 66
M  V30 8 1 5 6
M  V30 9 1 5 65
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 64
M  V30 17 1 11 12
M  V30 18 1 11 63
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 61
M  V30 32 1 21 62
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 60
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 59
M  V30 54 1 38 39
M  V30 55 1 39 40
M  V30 56 1 39 58
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 57
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 67 68
M  V30 76 1 68 73
M  V30 77 1 68 69
M  V30 78 1 69 70
M  V30 79 1 69 85
M  V30 80 1 70 71
M  V30 81 1 70 75
M  V30 82 1 71 72
M  V30 83 1 71 74
M  V30 84 1 72 73
M  V30 85 1 75 76
M  V30 86 1 76 80
M  V30 87 1 76 77
M  V30 88 1 77 78
M  V30 89 1 77 84
M  V30 90 1 78 79
M  V30 91 1 78 81
M  V30 92 1 78 83
M  V30 93 1 79 80
M  V30 94 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
白桔梗	Balloonflower root	Radix Platycodi
黑芝麻	Black Sesame	Semen Sesami Nigrum
胡芦巴	Trigonellae Semen	-
桔梗	Platycodon Root	Radix Platycodi
苦桔梗	Balloonflower 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