CAS号:78763-58-3-去芹菜糖桔梗皂苷D;去芹糖桔梗皂苷D

1. 主信息

英文名:	Deapioplatycodin D
中文名:	去芹菜糖桔梗皂苷D;去芹糖桔梗皂苷D
CAS编号:	78763-58-3
化学分子式：	C₅₂H₈₄O₂₄
化学分子量：	1093.2 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)O)O
来源：	桔梗
结构类型：	三萜类
其它名称或标识：	deapi-platycodin deapi-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	10mg	HPLC≥98%	800	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

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-(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/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/m0/s1

4.3 InChlKey

HCKUIVZXCXTBEH-PSRBGVDOSA-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)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)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 84 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.932618 0.249894 0 0
M  V30 2 C -1.61534 -0.43283 0 0
M  V30 3 C -1.36545 -1.36545 0 0
M  V30 4 C -2.04817 -2.04817 0 0
M  V30 5 C -2.98079 -1.79828 0 0
M  V30 6 C -3.23068 -0.865659 0 0
M  V30 7 O -2.54796 -0.182935 0 0
M  V30 8 O -4.1633 -0.615765 0 0
M  V30 9 C -4.4132 0.316853 0 0
M  V30 10 C -3.73047 0.999577 0 0
M  V30 11 C -3.98037 1.9322 0 0
M  V30 12 C -4.91298 2.18209 0 0
M  V30 13 O -5.59571 1.49937 0 0
M  V30 14 C -5.34581 0.566747 0 0
M  V30 15 O -6.02854 -0.115976 0 0
M  V30 16 C -7.89377 0.383812 0 0
M  V30 17 O -9.25922 -0.981635 0 0
M  V30 18 C -8.14367 1.31643 0 0
M  V30 19 C -8.14367 2.28195 0 0
M  V30 20 C -8.97983 2.76471 0 0
M  V30 21 C -9.81599 2.28195 0 0
M  V30 22 C -9.81599 1.31643 0 0
M  V30 23 C -8.97983 0.833672 0 0
M  V30 24 C -8.97983 -0.131846 0 0
M  V30 25 C -9.81599 -0.614604 0 0
M  V30 26 C -9.81599 -1.58012 0 0
M  V30 27 C -8.97983 -2.06288 0 0
M  V30 28 C -8.14367 -1.58012 0 0
M  V30 29 C -8.14367 -0.614604 0 0
M  V30 30 C -7.30751 -0.131846 0 0
M  V30 31 C -7.30751 0.833672 0 0
M  V30 32 O -6.47134 1.31643 0 0
M  V30 33 C -6.47134 -1.58012 0 0
M  V30 34 C -7.30751 -2.06288 0 0
M  V30 35 C -7.30751 -3.0284 0 0
M  V30 36 C -8.14367 -3.51116 0 0
M  V30 37 C -8.97983 -3.0284 0 0
M  V30 38 C -9.81599 -3.51116 0 0
M  V30 39 C -9.81599 -4.47667 0 0
M  V30 40 C -8.97983 -4.95943 0 0
M  V30 41 C -8.14367 -4.47667 0 0
M  V30 42 C -7.17815 -4.47667 0 0
M  V30 43 O -6.69539 -5.31284 0 0
M  V30 44 C -7.66091 -5.31284 0 0
M  V30 45 O -8.14367 -6.149 0 0
M  V30 46 O -8.97983 -5.92495 0 0
M  V30 47 C -9.81599 -6.40771 0 0
M  V30 48 C -9.81599 -7.37322 0 0
M  V30 49 C -10.6522 -7.85598 0 0
M  V30 50 C -11.4883 -7.37322 0 0
M  V30 51 C -11.4883 -6.40771 0 0
M  V30 52 O -10.6522 -5.92495 0 0
M  V30 53 C -12.3245 -5.92495 0 0
M  V30 54 O -13.1606 -6.40771 0 0
M  V30 55 O -12.3245 -7.85598 0 0
M  V30 56 O -10.6522 -8.8215 0 0
M  V30 57 O -8.97983 -7.85598 0 0
M  V30 58 O -10.6522 -4.95943 0 0
M  V30 59 C -9.81599 -2.54564 0 0
M  V30 60 C -7.30751 -1.09736 0 0
M  V30 61 C -10.7815 2.28195 0 0
M  V30 62 C -10.2988 3.11811 0 0
M  V30 63 O -3.29764 2.61492 0 0
M  V30 64 O -2.79785 0.749683 0 0
M  V30 65 O -3.66351 -2.481 0 0
M  V30 66 O -1.79828 -2.98079 0 0
M  V30 67 O -0.43283 -1.61534 0 0
M  V30 68 C 0.249894 -0.932618 0 0
M  V30 69 C 1.18251 -1.18251 0 0
M  V30 70 C 1.86524 -0.499789 0 0
M  V30 71 C 1.61534 0.43283 0 0
M  V30 72 C 0.682724 0.682724 0 0
M  V30 73 O 0 -0 0 0
M  V30 74 O 2.29807 1.11555 0 0
M  V30 75 O 2.79785 -0.749683 0 0
M  V30 76 O 1.43241 -2.11513 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 76
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 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型