CAS号:760961-03-3-常春藤苷D - [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate-科华智慧

1. 主信息

英文名:	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
中文名:	常春藤苷D
CAS编号:	760961-03-3
化学分子式：	C₅₃H₈₆O₂₂
化学分子量：	1075.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
来源：	常春藤
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	20mg	HPLC≥98%	960	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,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1

4.3 InChlKey

UEHILKCNLIKLEV-LXABABOZSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)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](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 83 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.62119 -1.51113 0 0
M  V30 2 C 8.30363 -2.19357 0 0
M  V30 3 C 9.23586 -1.94378 0 0
M  V30 4 C 9.9183 -2.62622 0 0
M  V30 5 C 9.66851 -3.55845 0 0
M  V30 6 C 8.73628 -3.80824 0 0
M  V30 7 O 8.05384 -3.1258 0 0
M  V30 8 O 8.48649 -4.74047 0 0
M  V30 9 C 7.55426 -4.99026 0 0
M  V30 10 C 6.87182 -4.30782 0 0
M  V30 11 O 5.93959 -4.55761 0 0
M  V30 12 C 5.6898 -5.48984 0 0
M  V30 13 C 6.37224 -6.17228 0 0
M  V30 14 C 7.30447 -5.92249 0 0
M  V30 15 O 7.98691 -6.60493 0 0
M  V30 16 O 6.12245 -7.10451 0 0
M  V30 17 O 4.75757 -5.73963 0 0
M  V30 18 C 4.50778 -6.67186 0 0
M  V30 19 C 3.57555 -6.92165 0 0
M  V30 20 C 3.32576 -7.85388 0 0
M  V30 21 C 2.39353 -8.10367 0 0
M  V30 22 C 1.71109 -7.42123 0 0
M  V30 23 C 1.96088 -6.489 0 0
M  V30 24 O 2.89311 -6.23921 0 0
M  V30 25 O 1.27844 -5.80656 0 0
M  V30 26 C -0.586025 -6.30614 0 0
M  V30 27 O -1.95091 -4.94126 0 0
M  V30 28 C -0.835815 -7.23837 0 0
M  V30 29 C -0.835815 -8.20349 0 0
M  V30 30 C -1.67163 -8.68605 0 0
M  V30 31 C -2.50745 -8.20349 0 0
M  V30 32 C -2.50745 -7.23837 0 0
M  V30 33 C -1.67163 -6.75581 0 0
M  V30 34 C -1.67163 -5.7907 0 0
M  V30 35 C -2.50745 -5.30814 0 0
M  V30 36 C -2.50745 -4.34302 0 0
M  V30 37 C -1.67163 -3.86047 0 0
M  V30 38 C -1.67163 -2.89535 0 0
M  V30 39 C -2.50745 -2.41279 0 0
M  V30 40 C -2.50745 -1.44767 0 0
M  V30 41 C -1.67163 -0.965116 0 0
M  V30 42 C -0.835815 -1.44767 0 0
M  V30 43 C -0.835815 -2.41279 0 0
M  V30 44 C -7.28616e-15 -2.89535 0 0
M  V30 45 C -7.71476e-15 -3.86047 0 0
M  V30 46 C -0.835815 -4.34302 0 0
M  V30 47 C -0.835815 -5.30814 0 0
M  V30 48 C -9.85775e-15 -5.7907 0 0
M  V30 49 C -1.11435e-14 -6.75581 0 0
M  V30 50 C 0.835815 -4.34302 0 0
M  V30 51 C -9.00055e-15 -4.82558 0 0
M  V30 52 C 0.129301 -1.44767 0 0
M  V30 53 C -0.353257 -0.611859 0 0
M  V30 54 O 0.611859 -0.611859 0 0
M  V30 55 O -1.67163 3.00018e-15 0 0
M  V30 56 C -0.835815 0.482558 0 0
M  V30 57 C -0.835815 1.44767 0 0
M  V30 58 C 8.57195e-16 1.93023 0 0
M  V30 59 C 0.835815 1.44767 0 0
M  V30 60 C 0.835815 0.482558 0 0
M  V30 61 O 0 -0 0 0
M  V30 62 O 1.67163 1.93023 0 0
M  V30 63 O 4.28598e-15 2.89535 0 0
M  V30 64 O -1.67163 1.93023 0 0
M  V30 65 C -2.50745 -3.37791 0 0
M  V30 66 C -3.47256 -8.20349 0 0
M  V30 67 C -2.99 -9.0393 0 0
M  V30 68 O 0.778856 -7.67102 0 0
M  V30 69 O 2.14374 -9.0359 0 0
M  V30 70 O 4.0082 -8.53632 0 0
M  V30 71 C 7.12161 -3.37559 0 0
M  V30 72 O 6.43917 -2.69315 0 0
M  V30 73 O 10.351 -4.24089 0 0
M  V30 74 O 10.8505 -2.37642 0 0
M  V30 75 O 9.48565 -1.01154 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 75
M  V30 6 1 4 5
M  V30 7 1 4 74
M  V30 8 1 5 6
M  V30 9 1 5 73
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 71
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 70
M  V30 29 1 21 22
M  V30 30 1 21 69
M  V30 31 1 22 23
M  V30 32 1 22 68
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 28 33
M  V30 39 1 28 49
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 1 31 32
M  V30 44 1 31 66
M  V30 45 1 31 67
M  V30 46 1 32 33
M  V30 47 1 33 34
M  V30 48 1 34 47
M  V30 49 2 34 35
M  V30 50 1 35 36
M  V30 51 1 36 37
M  V30 52 1 37 46
M  V30 53 1 37 38
M  V30 54 1 38 43
M  V30 55 1 38 39
M  V30 56 1 38 65
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 41 42
M  V30 60 1 41 55
M  V30 61 1 42 43
M  V30 62 1 42 52
M  V30 63 1 42 53
M  V30 64 1 43 44
M  V30 65 1 44 45
M  V30 66 1 45 46
M  V30 67 1 46 47
M  V30 68 1 46 51
M  V30 69 1 47 48
M  V30 70 1 47 50
M  V30 71 1 48 49
M  V30 72 1 53 54
M  V30 73 1 55 56
M  V30 74 1 56 61
M  V30 75 1 56 57
M  V30 76 1 57 58
M  V30 77 1 57 64
M  V30 78 1 58 59
M  V30 79 1 58 63
M  V30 80 1 59 60
M  V30 81 1 59 62
M  V30 82 1 60 61
M  V30 83 1 71 72
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