CAS号:114892-57-8-刺五加皂苷 D2 - [(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,6aS,6bR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-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)-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,6aS,6bR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-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:	刺五加皂苷 D2
CAS编号:	114892-57-8
化学分子式：	C₅₄H₈₄O₂₂
化学分子量：	1085.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)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：	-

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,6aS,6bR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-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/C54H84O22/c1-23-11-16-54(18-17-52(7)26(27(54)19-23)9-10-32-51(6)14-13-33(50(4,5)31(51)12-15-53(32,52)8)74-46-40(63)35(58)28(56)20-69-46)49(67)76-48-42(65)38(61)36(59)29(72-48)21-70-45-43(66)39(62)44(30(73-45)22-68-25(3)55)75-47-41(64)37(60)34(57)24(2)71-47/h9,24,27-48,56-66H,1,10-22H2,2-8H3/t24-,27-,28-,29+,30+,31?,32?,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1

4.3 InChlKey

XPCKJVBBSBPFQL-HLRHXLFXSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)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@]45CCC(=C)C[C@H]4C6=CCC7[C@]8(CC[C@@H](C(C8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)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 76 84 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.62436 1.51175 0 0
M  V30 2 C -8.30708 2.19448 0 0
M  V30 3 C -9.2397 1.94458 0 0
M  V30 4 C -9.92242 2.62731 0 0
M  V30 5 C -9.67253 3.55992 0 0
M  V30 6 C -8.73991 3.80982 0 0
M  V30 7 O -8.05719 3.12709 0 0
M  V30 8 O -8.49002 4.74244 0 0
M  V30 9 C -7.5574 4.99233 0 0
M  V30 10 C -6.87468 4.30961 0 0
M  V30 11 O -5.94206 4.5595 0 0
M  V30 12 C -5.69216 5.49212 0 0
M  V30 13 C -6.37489 6.17484 0 0
M  V30 14 C -7.30751 5.92495 0 0
M  V30 15 O -7.99023 6.60767 0 0
M  V30 16 O -6.12499 7.10746 0 0
M  V30 17 O -4.75955 5.74201 0 0
M  V30 18 C -4.50965 6.67463 0 0
M  V30 19 C -3.57703 6.92453 0 0
M  V30 20 C -3.32714 7.85714 0 0
M  V30 21 C -2.39452 8.10704 0 0
M  V30 22 C -1.7118 7.42431 0 0
M  V30 23 C -1.96169 6.4917 0 0
M  V30 24 O -2.89431 6.2418 0 0
M  V30 25 O -1.27897 5.80897 0 0
M  V30 26 C 0.586268 6.30876 0 0
M  V30 27 O 1.95172 4.94331 0 0
M  V30 28 C 0.836162 7.24138 0 0
M  V30 29 C 0.836162 8.2069 0 0
M  V30 30 C 1.67232 8.68966 0 0
M  V30 31 C 2.50849 8.2069 0 0
M  V30 32 C 3.34465 8.68966 0 0
M  V30 33 C 2.50849 7.24138 0 0
M  V30 34 C 1.67232 6.75862 0 0
M  V30 35 C 1.67232 5.7931 0 0
M  V30 36 C 2.50849 5.31034 0 0
M  V30 37 C 2.50849 4.34483 0 0
M  V30 38 C 1.67232 3.86207 0 0
M  V30 39 C 1.67232 2.89655 0 0
M  V30 40 C 2.50849 2.41379 0 0
M  V30 41 C 2.50849 1.44828 0 0
M  V30 42 C 1.67232 0.965517 0 0
M  V30 43 C 0.836162 1.44828 0 0
M  V30 44 C 0.836162 2.41379 0 0
M  V30 45 C 4.07337e-15 2.89655 0 0
M  V30 46 C 4.71653e-15 3.86207 0 0
M  V30 47 C 0.836162 4.34483 0 0
M  V30 48 C 0.836162 5.31034 0 0
M  V30 49 C 5.57409e-15 5.7931 0 0
M  V30 50 C 6.86041e-15 6.75862 0 0
M  V30 51 C -0.836162 4.34483 0 0
M  V30 52 C 5.57409e-15 4.82759 0 0
M  V30 53 C -0.129355 1.44828 0 0
M  V30 54 C 0.353404 0.612113 0 0
M  V30 55 O 1.67232 -2.35827e-15 0 0
M  V30 56 C 0.836162 -0.482759 0 0
M  V30 57 C 0.836162 -1.44828 0 0
M  V30 58 C 6.43164e-16 -1.93103 0 0
M  V30 59 C -0.836162 -1.44828 0 0
M  V30 60 C -0.836162 -0.482759 0 0
M  V30 61 O -0 -0 0 0
M  V30 62 O -1.67232 -1.93103 0 0
M  V30 63 O -8.57552e-16 -2.89655 0 0
M  V30 64 O 1.67232 -1.93103 0 0
M  V30 65 C 2.50849 3.37931 0 0
M  V30 66 O -0.779179 7.67421 0 0
M  V30 67 O -2.14463 9.03966 0 0
M  V30 68 O -4.00986 8.53987 0 0
M  V30 69 C -7.12457 3.37699 0 0
M  V30 70 O -6.44185 2.69427 0 0
M  V30 71 C -5.50923 2.94416 0 0
M  V30 72 O -5.25933 3.87678 0 0
M  V30 73 C -4.8265 2.26144 0 0
M  V30 74 O -10.3553 4.24265 0 0
M  V30 75 O -10.855 2.37741 0 0
M  V30 76 O -9.48959 1.01196 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 76
M  V30 6 1 4 5
M  V30 7 1 4 75
M  V30 8 1 5 6
M  V30 9 1 5 74
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 69
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 68
M  V30 29 1 21 22
M  V30 30 1 21 67
M  V30 31 1 22 23
M  V30 32 1 22 66
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 34
M  V30 39 1 28 50
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 2 31 32
M  V30 44 1 31 33
M  V30 45 1 33 34
M  V30 46 1 34 35
M  V30 47 1 35 48
M  V30 48 2 35 36
M  V30 49 1 36 37
M  V30 50 1 37 38
M  V30 51 1 38 47
M  V30 52 1 38 39
M  V30 53 1 39 44
M  V30 54 1 39 40
M  V30 55 1 39 65
M  V30 56 1 40 41
M  V30 57 1 41 42
M  V30 58 1 42 43
M  V30 59 1 42 55
M  V30 60 1 43 44
M  V30 61 1 43 53
M  V30 62 1 43 54
M  V30 63 1 44 45
M  V30 64 1 45 46
M  V30 65 1 46 47
M  V30 66 1 47 48
M  V30 67 1 47 52
M  V30 68 1 48 49
M  V30 69 1 48 51
M  V30 70 1 49 50
M  V30 71 1 55 56
M  V30 72 1 56 61
M  V30 73 1 56 57
M  V30 74 1 57 58
M  V30 75 1 57 64
M  V30 76 1 58 59
M  V30 77 1 58 63
M  V30 78 1 59 60
M  V30 79 1 59 62
M  V30 80 1 60 61
M  V30 81 1 69 70
M  V30 82 1 70 71
M  V30 83 2 71 72
M  V30 84 1 71 73
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