CAS号:114912-35-5-刺五加皂苷 D1 - Ciwujianoside D1-科华智慧

1. 主信息

英文名:	Ciwujianoside D1
中文名:	刺五加皂苷 D1
CAS编号:	114912-35-5
化学分子式：	C₅₅H₈₈O₂₂
化学分子量：	1101.3 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)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	3-(alpha-L-arabinopyranosyloxy)-olean-12-en-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester ciwujianoside D1

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
科华智慧	5mg	98%	6400	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)-6-(acetyloxymethyl)-3,4-dihydroxy-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,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-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/C55H88O22/c1-24-34(58)37(61)41(65)47(72-24)76-44-30(23-69-25(2)56)74-45(43(67)39(44)63)71-22-29-36(60)38(62)42(66)48(73-29)77-49(68)55-18-16-50(3,4)20-27(55)26-10-11-32-52(7)14-13-33(75-46-40(64)35(59)28(57)21-70-46)51(5,6)31(52)12-15-54(32,9)53(26,8)17-19-55/h10,24,27-48,57-67H,11-23H2,1-9H3/t24-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,52-,53+,54+,55-/m0/s1

4.3 InChlKey

SXLYHZXGNXAASM-VBSKCKADSA-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)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)COC(=O)C)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](C8(C)C)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)COC(=O)C)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 77 85 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.62745 1.51237 0 0
M  V30 2 C -8.31045 2.19537 0 0
M  V30 3 C -9.24345 1.94537 0 0
M  V30 4 C -9.92645 2.62837 0 0
M  V30 5 C -9.67646 3.56137 0 0
M  V30 6 C -8.74346 3.81136 0 0
M  V30 7 O -8.06046 3.12836 0 0
M  V30 8 O -8.49346 4.74436 0 0
M  V30 9 C -7.56047 4.99436 0 0
M  V30 10 C -6.87747 4.31136 0 0
M  V30 11 O -5.94447 4.56135 0 0
M  V30 12 C -5.69447 5.49435 0 0
M  V30 13 C -6.37747 6.17735 0 0
M  V30 14 C -7.31047 5.92735 0 0
M  V30 15 O -7.99347 6.61035 0 0
M  V30 16 O -6.12748 7.11035 0 0
M  V30 17 O -4.76148 5.74434 0 0
M  V30 18 C -4.51148 6.67734 0 0
M  V30 19 C -3.57849 6.92734 0 0
M  V30 20 C -3.32849 7.86033 0 0
M  V30 21 C -2.39549 8.11033 0 0
M  V30 22 C -1.71249 7.42733 0 0
M  V30 23 C -1.96249 6.49433 0 0
M  V30 24 O -2.89548 6.24434 0 0
M  V30 25 O -1.27949 5.81133 0 0
M  V30 26 C 0.586506 6.31132 0 0
M  V30 27 O 1.95251 4.94532 0 0
M  V30 28 C 0.836502 7.24432 0 0
M  V30 29 C 0.836502 8.21023 0 0
M  V30 30 C 1.673 8.69318 0 0
M  V30 31 C 2.50951 8.21023 0 0
M  V30 32 C 2.50951 7.24432 0 0
M  V30 33 C 1.673 6.76136 0 0
M  V30 34 C 1.673 5.79545 0 0
M  V30 35 C 2.50951 5.3125 0 0
M  V30 36 C 2.50951 4.34659 0 0
M  V30 37 C 1.673 3.86364 0 0
M  V30 38 C 1.673 2.89773 0 0
M  V30 39 C 2.50951 2.41477 0 0
M  V30 40 C 2.50951 1.44886 0 0
M  V30 41 C 1.673 0.965909 0 0
M  V30 42 C 0.836502 1.44886 0 0
M  V30 43 C 0.836502 2.41477 0 0
M  V30 44 C 5.57635e-15 2.89773 0 0
M  V30 45 C 6.0053e-15 3.86364 0 0
M  V30 46 C 0.836502 4.34659 0 0
M  V30 47 C 0.836502 5.3125 0 0
M  V30 48 C 6.8632e-15 5.79545 0 0
M  V30 49 C 9.4369e-15 6.76136 0 0
M  V30 50 C -0.836502 4.34659 0 0
M  V30 51 C 7.7211e-15 4.82955 0 0
M  V30 52 C -0.129407 1.44886 0 0
M  V30 53 C 0.353547 0.612362 0 0
M  V30 54 O 1.673 -4.93292e-15 0 0
M  V30 55 C 0.836502 -0.482955 0 0
M  V30 56 C 0.836502 -1.44886 0 0
M  V30 57 C -1.07237e-15 -1.93182 0 0
M  V30 58 C -0.836502 -1.44886 0 0
M  V30 59 C -0.836502 -0.482955 0 0
M  V30 60 O -0 -0 0 0
M  V30 61 O -1.673 -1.93182 0 0
M  V30 62 O 6.43425e-16 -2.89773 0 0
M  V30 63 O 1.673 -1.93182 0 0
M  V30 64 C 2.50951 3.38068 0 0
M  V30 65 C 3.47541 8.21023 0 0
M  V30 66 C 2.99246 9.04673 0 0
M  V30 67 O -0.779496 7.67732 0 0
M  V30 68 O -2.1455 9.04333 0 0
M  V30 69 O -4.01149 8.54333 0 0
M  V30 70 C -7.12746 3.37836 0 0
M  V30 71 O -6.44446 2.69536 0 0
M  V30 72 C -5.51146 2.94535 0 0
M  V30 73 O -5.26147 3.87835 0 0
M  V30 74 C -4.82846 2.26235 0 0
M  V30 75 O -10.3595 4.24437 0 0
M  V30 76 O -10.8594 2.37838 0 0
M  V30 77 O -9.49345 1.01238 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 77
M  V30 6 1 4 5
M  V30 7 1 4 76
M  V30 8 1 5 6
M  V30 9 1 5 75
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 70
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 69
M  V30 29 1 21 22
M  V30 30 1 21 68
M  V30 31 1 22 23
M  V30 32 1 22 67
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 65
M  V30 45 1 31 66
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 64
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 41 42
M  V30 60 1 41 54
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 54 55
M  V30 73 1 55 60
M  V30 74 1 55 56
M  V30 75 1 56 57
M  V30 76 1 56 63
M  V30 77 1 57 58
M  V30 78 1 57 62
M  V30 79 1 58 59
M  V30 80 1 58 61
M  V30 81 1 59 60
M  V30 82 1 70 71
M  V30 83 1 71 72
M  V30 84 2 72 73
M  V30 85 1 72 74
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
刺五加	Manypr ickle Acanthopana x	Acanthopanax senticosus [Syn. Eleutherococcus sent

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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