CAS号:67884-05-3-去芹糖桔梗皂苷D3 - Deapi-platycodin D3-科华智慧

1. 主信息

英文名:	Deapi-platycodin D3
中文名:	去芹糖桔梗皂苷D3
CAS编号:	67884-05-3
化学分子式：	C₅₈H₉₄O₂₉
化学分子量：	1255.3 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)COC9C(C(C(C(O9)CO)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%	2400	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-(hydroxymethyl)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/C58H94O29/c1-22-44(84-48-40(73)33(66)26(63)17-78-48)39(72)43(76)49(81-22)85-45-34(67)27(64)18-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(62)46(57(20-60,21-61)31(54)9-10-55(30,5)56(23,6)15-32(58)65)86-50-42(75)38(71)36(69)29(83-50)19-80-47-41(74)37(70)35(68)28(16-59)82-47/h7,22,24-51,59-76H,8-21H2,1-6H3/t22-,24-,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-,54+,55+,56+,58+/m0/s1

4.3 InChlKey

QDTKFVBGHXCISC-UEZGXTIOSA-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)CO)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)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 87 96 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.936655 0.250976 0 0
M  V30 2 C -1.62233 -0.434703 0 0
M  V30 3 C -1.37136 -1.37136 0 0
M  V30 4 C -2.05704 -2.05704 0 0
M  V30 5 C -2.99369 -1.80606 0 0
M  V30 6 C -3.24467 -0.869407 0 0
M  V30 7 O -2.55899 -0.183727 0 0
M  V30 8 O -4.18132 -0.61843 0 0
M  V30 9 C -4.4323 0.318225 0 0
M  V30 10 C -3.74662 1.0039 0 0
M  V30 11 C -3.9976 1.94056 0 0
M  V30 12 C -4.93425 2.19154 0 0
M  V30 13 O -5.61993 1.50586 0 0
M  V30 14 C -5.36896 0.569201 0 0
M  V30 15 O -6.05464 -0.116478 0 0
M  V30 16 C -7.92795 0.385474 0 0
M  V30 17 O -9.2993 -0.985885 0 0
M  V30 18 C -8.17892 1.32213 0 0
M  V30 19 C -8.17892 2.29183 0 0
M  V30 20 C -9.0187 2.77667 0 0
M  V30 21 C -9.85849 2.29183 0 0
M  V30 22 C -9.85849 1.32213 0 0
M  V30 23 C -9.0187 0.837281 0 0
M  V30 24 C -9.0187 -0.132416 0 0
M  V30 25 C -9.85849 -0.617265 0 0
M  V30 26 C -9.85849 -1.58696 0 0
M  V30 27 C -9.0187 -2.07181 0 0
M  V30 28 C -8.17892 -1.58696 0 0
M  V30 29 C -8.17892 -0.617265 0 0
M  V30 30 C -7.33914 -0.132416 0 0
M  V30 31 C -7.33914 0.837281 0 0
M  V30 32 O -6.49936 1.32213 0 0
M  V30 33 C -6.49936 -1.58696 0 0
M  V30 34 C -7.33914 -2.07181 0 0
M  V30 35 C -7.33914 -3.04151 0 0
M  V30 36 C -8.17892 -3.52636 0 0
M  V30 37 C -9.0187 -3.04151 0 0
M  V30 38 C -9.85849 -3.52636 0 0
M  V30 39 C -9.85849 -4.49605 0 0
M  V30 40 C -9.0187 -4.9809 0 0
M  V30 41 C -8.17892 -4.49605 0 0
M  V30 42 C -7.20923 -4.49605 0 0
M  V30 43 O -6.72438 -3.65627 0 0
M  V30 44 C -7.69407 -5.33583 0 0
M  V30 45 O -8.17892 -6.17562 0 0
M  V30 46 O -9.0187 -5.9506 0 0
M  V30 47 C -9.85849 -6.43545 0 0
M  V30 48 C -9.85849 -7.40514 0 0
M  V30 49 C -10.6983 -7.88999 0 0
M  V30 50 C -11.5381 -7.40514 0 0
M  V30 51 C -11.5381 -6.43545 0 0
M  V30 52 O -10.6983 -5.9506 0 0
M  V30 53 C -12.3778 -5.9506 0 0
M  V30 54 O -13.2176 -6.43545 0 0
M  V30 55 C -14.0574 -5.9506 0 0
M  V30 56 C -14.8972 -6.43545 0 0
M  V30 57 C -15.737 -5.9506 0 0
M  V30 58 C -15.737 -4.9809 0 0
M  V30 59 C -14.8972 -4.49605 0 0
M  V30 60 O -14.0574 -4.9809 0 0
M  V30 61 C -14.8972 -3.52636 0 0
M  V30 62 O -15.737 -3.04151 0 0
M  V30 63 O -16.5767 -4.49605 0 0
M  V30 64 O -16.5767 -6.43545 0 0
M  V30 65 O -14.8972 -7.40514 0 0
M  V30 66 O -12.3778 -7.88999 0 0
M  V30 67 O -10.6983 -8.85969 0 0
M  V30 68 O -9.0187 -7.88999 0 0
M  V30 69 O -10.6983 -4.9809 0 0
M  V30 70 C -9.85849 -2.55666 0 0
M  V30 71 C -7.33914 -1.10211 0 0
M  V30 72 C -10.8282 2.29183 0 0
M  V30 73 C -10.3433 3.13161 0 0
M  V30 74 O -3.31192 2.62624 0 0
M  V30 75 O -2.80997 0.752928 0 0
M  V30 76 O -3.67937 -2.49174 0 0
M  V30 77 O -1.80606 -2.99369 0 0
M  V30 78 O -0.434703 -1.62233 0 0
M  V30 79 C 0.250976 -0.936655 0 0
M  V30 80 C 1.18763 -1.18763 0 0
M  V30 81 C 1.87331 -0.501952 0 0
M  V30 82 C 1.62233 0.434703 0 0
M  V30 83 C 0.685679 0.685679 0 0
M  V30 84 O 0 -0 0 0
M  V30 85 O 2.30801 1.12038 0 0
M  V30 86 O 2.80997 -0.752928 0 0
M  V30 87 O 1.43861 -2.12429 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 67
M  V30 70 1 50 51
M  V30 71 1 50 66
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 65
M  V30 80 1 57 58
M  V30 81 1 57 64
M  V30 82 1 58 59
M  V30 83 1 58 63
M  V30 84 1 59 60
M  V30 85 1 59 61
M  V30 86 1 61 62
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 87
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 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
胡芦巴	Trigonellae Semen	-
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