CAS号:1175042-33-7-- - O-6-DEOXY-| inverted exclamation markLPHA-L-MANNOPYRANOSYL-(1 inverted exclamation marku4)-O-BETA-D-GLUCOPYRANOSYL-(1 inverted exclamation marku6)-BETA-D-GLUCOPYRANOSYL (3BETA)-3-[(4-O-BETA-D-GLUCOPYRANOSYL-| inverted exclamation markLPHA-L-ARABINOPYRANOSYL)OXY]OLEAN-12-EN-28-OATE-科华智慧

1. 主信息

英文名:	O-6-DEOXY-\| inverted exclamation markLPHA-L-MANNOPYRANOSYL-(1 inverted exclamation marku4)-O-BETA-D-GLUCOPYRANOSYL-(1 inverted exclamation marku6)-BETA-D-GLUCOPYRANOSYL (3BETA)-3-[(4-O-BETA-D-GLUCOPYRANOSYL-\| inverted exclamation markLPHA-L-ARABINOPYRANOSYL)OXY]OLEAN-12-EN-28-OATE
中文名:	-
CAS编号:	1175042-33-7
化学分子式：	C₅₉H₉₆O₂₅
化学分子量：	1205.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3CC(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)O)O)CO)O)O)O
来源：	-
结构类型：	-
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)

环境要求

货期

说明

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,6S)-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-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C59H96O25/c1-25-36(63)40(67)44(71)51(77-25)83-47-31(22-61)80-48(46(73)42(47)69)75-23-26-19-29(62)37(64)50(78-26)84-53(74)59-17-15-54(2,3)20-28(59)27-9-10-34-56(6)13-12-35(55(4,5)33(56)11-14-58(34,8)57(27,7)16-18-59)82-49-43(70)39(66)32(24-76-49)81-52-45(72)41(68)38(65)30(21-60)79-52/h9,25-26,28-52,60-73H,10-24H2,1-8H3/t25-,26-,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-,56-,57+,58+,59-/m0/s1

4.3 InChlKey

GUAJPUPHYJTVPR-CGYVXKPWSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3CC(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)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]3C[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](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)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 84 93 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.29404 3.45431 0 0
M  V30 2 C -4.97905 4.13932 0 0
M  V30 3 C -5.91479 3.88859 0 0
M  V30 4 C -6.5998 4.5736 0 0
M  V30 5 C -6.34907 5.50934 0 0
M  V30 6 C -5.41333 5.76007 0 0
M  V30 7 O -4.72832 5.07507 0 0
M  V30 8 O -5.1626 6.69582 0 0
M  V30 9 C -4.22686 6.94655 0 0
M  V30 10 C -3.97612 7.88229 0 0
M  V30 11 O -3.04038 8.13302 0 0
M  V30 12 C -2.35537 7.44801 0 0
M  V30 13 C -2.6061 6.51227 0 0
M  V30 14 C -3.54185 6.26154 0 0
M  V30 15 O -3.79258 5.3258 0 0
M  V30 16 O -1.9211 5.82726 0 0
M  V30 17 O -1.41963 7.69874 0 0
M  V30 18 C -1.1689 8.63448 0 0
M  V30 19 C -0.233162 8.88521 0 0
M  V30 20 C 0.0175692 9.82095 0 0
M  V30 21 C 0.95331 10.0717 0 0
M  V30 22 C 1.63832 9.38667 0 0
M  V30 23 C 1.38759 8.45093 0 0
M  V30 24 O 0.451848 8.2002 0 0
M  V30 25 O 2.0726 7.76592 0 0
M  V30 26 C 3.94408 8.26738 0 0
M  V30 27 O 5.3141 6.89736 0 0
M  V30 28 C 4.19481 9.20313 0 0
M  V30 29 C 4.19481 10.1719 0 0
M  V30 30 C 5.03377 10.6563 0 0
M  V30 31 C 5.87273 10.1719 0 0
M  V30 32 C 5.87273 9.20312 0 0
M  V30 33 C 5.03377 8.71875 0 0
M  V30 34 C 5.03377 7.75 0 0
M  V30 35 C 5.87273 7.26562 0 0
M  V30 36 C 5.87273 6.29687 0 0
M  V30 37 C 5.03377 5.8125 0 0
M  V30 38 C 5.03377 4.84375 0 0
M  V30 39 C 5.87273 4.35937 0 0
M  V30 40 C 5.87273 3.39062 0 0
M  V30 41 C 5.03377 2.90625 0 0
M  V30 42 C 4.19481 3.39062 0 0
M  V30 43 C 4.19481 4.35937 0 0
M  V30 44 C 3.35585 4.84375 0 0
M  V30 45 C 3.35585 5.8125 0 0
M  V30 46 C 4.19481 6.29687 0 0
M  V30 47 C 4.19481 7.26563 0 0
M  V30 48 C 3.35585 7.75 0 0
M  V30 49 C 3.35585 8.71875 0 0
M  V30 50 C 2.51689 6.29688 0 0
M  V30 51 C 3.35585 6.78125 0 0
M  V30 52 C 3.22606 3.39062 0 0
M  V30 53 C 3.71044 2.55166 0 0
M  V30 54 O 5.03377 1.9375 0 0
M  V30 55 C 4.19481 1.45312 0 0
M  V30 56 C 4.19481 0.484375 0 0
M  V30 57 C 3.35585 -4.30211e-15 0 0
M  V30 58 C 2.51689 0.484375 0 0
M  V30 59 C 2.51689 1.45312 0 0
M  V30 60 O 3.35585 1.9375 0 0
M  V30 61 O 1.67792 -1.8284e-15 0 0
M  V30 62 C 0.838962 0.484375 0 0
M  V30 63 C 0.838962 1.45312 0 0
M  V30 64 C 1.29063e-15 1.9375 0 0
M  V30 65 C -0.838962 1.45313 0 0
M  V30 66 C -0.838962 0.484375 0 0
M  V30 67 O -0 -0 0 0
M  V30 68 C -1.67792 1.50574e-15 0 0
M  V30 69 O -2.51689 0.484375 0 0
M  V30 70 O -1.67792 1.9375 0 0
M  V30 71 O 2.58127e-15 2.90625 0 0
M  V30 72 O 1.67792 1.9375 0 0
M  V30 73 O 3.35585 -0.96875 0 0
M  V30 74 O 5.03377 -4.30211e-15 0 0
M  V30 75 C 5.87273 5.32812 0 0
M  V30 76 C 6.84148 10.1719 0 0
M  V30 77 C 6.35711 11.0108 0 0
M  V30 78 O 2.57406 9.6374 0 0
M  V30 79 O 1.20404 11.0074 0 0
M  V30 80 C -4.66113 8.5673 0 0
M  V30 81 O -4.4104 9.50304 0 0
M  V30 82 O -7.03408 6.19435 0 0
M  V30 83 O -7.53554 4.32287 0 0
M  V30 84 O -6.16552 2.95285 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 84
M  V30 6 1 4 5
M  V30 7 1 4 83
M  V30 8 1 5 6
M  V30 9 1 5 82
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 80
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 21 22
M  V30 29 1 21 79
M  V30 30 1 22 23
M  V30 31 1 22 78
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 2 26 27
M  V30 36 1 26 28
M  V30 37 1 28 33
M  V30 38 1 28 49
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 30 31
M  V30 42 1 31 32
M  V30 43 1 31 76
M  V30 44 1 31 77
M  V30 45 1 32 33
M  V30 46 1 33 34
M  V30 47 1 34 47
M  V30 48 2 34 35
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 37 46
M  V30 52 1 37 38
M  V30 53 1 38 43
M  V30 54 1 38 39
M  V30 55 1 38 75
M  V30 56 1 39 40
M  V30 57 1 40 41
M  V30 58 1 41 42
M  V30 59 1 41 54
M  V30 60 1 42 43
M  V30 61 1 42 52
M  V30 62 1 42 53
M  V30 63 1 43 44
M  V30 64 1 44 45
M  V30 65 1 45 46
M  V30 66 1 46 47
M  V30 67 1 46 51
M  V30 68 1 47 48
M  V30 69 1 47 50
M  V30 70 1 48 49
M  V30 71 1 54 55
M  V30 72 1 55 60
M  V30 73 1 55 56
M  V30 74 1 56 57
M  V30 75 1 56 74
M  V30 76 1 57 58
M  V30 77 1 57 73
M  V30 78 1 58 59
M  V30 79 1 58 61
M  V30 80 1 59 60
M  V30 81 1 61 62
M  V30 82 1 62 67
M  V30 83 1 62 63
M  V30 84 1 63 64
M  V30 85 1 63 72
M  V30 86 1 64 65
M  V30 87 1 64 71
M  V30 88 1 65 66
M  V30 89 1 65 70
M  V30 90 1 66 67
M  V30 91 1 66 68
M  V30 92 1 68 69
M  V30 93 1 80 81
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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