CAS号:83459-42-1-人参皂苷Ra2 - Ginsenoside Ra2-科华智慧

1. 主信息

英文名:	Ginsenoside Ra2
中文名:	人参皂苷Ra2
CAS编号:	83459-42-1
化学分子式：	C₅₈H₉₈O₂₆
化学分子量：	1211.4 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)C
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	2400	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)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-50-45(73)41(69)37(65)28(19-59)77-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,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+,53-,55-,56+,57+,58-/m0/s1

4.3 InChlKey

UEBIBJSWHIZNCA-BGPUAMRSSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)C

4.5 lsomeric SMILES

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 84 92 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.82835 -7.26682 0 0
M  V30 2 C 2.82835 -7.26682 0 0
M  V30 3 C 3.32835 -6.40079 0 0
M  V30 4 C 2.82835 -5.53477 0 0
M  V30 5 C 3.32835 -4.66874 0 0
M  V30 6 C 2.82835 -3.80272 0 0
M  V30 7 C 1.96233 -4.30272 0 0
M  V30 8 C 2.32835 -2.93669 0 0
M  V30 9 C 2.73509 -2.02315 0 0
M  V30 10 C 1.99194 -1.35402 0 0
M  V30 11 C 1.12592 -1.85402 0 0
M  V30 12 C 1.33383 -2.83216 0 0
M  V30 13 C 0.590686 -3.50129 0 0
M  V30 14 C -0.36037 -3.19228 0 0
M  V30 15 C -0.568282 -2.21413 0 0
M  V30 16 C 0.174863 -1.545 0 0
M  V30 17 C -0.0330486 -0.566852 0 0
M  V30 18 C -0.984105 -0.257835 0 0
M  V30 19 C -1.72725 -0.926966 0 0
M  V30 20 C -1.51934 -1.90511 0 0
M  V30 21 C -2.26248 -2.57424 0 0
M  V30 22 C -3.21354 -2.26523 0 0
M  V30 23 C -3.42145 -1.28708 0 0
M  V30 24 C -2.67831 -0.617949 0 0
M  V30 25 C -3.34744 0.125196 0 0
M  V30 26 C -2.36929 0.333108 0 0
M  V30 27 O -4.37251 -0.978062 0 0
M  V30 28 C -4.58042 8.53752e-05 0 0
M  V30 29 C -3.83727 0.669216 0 0
M  V30 30 C -4.04519 1.64736 0 0
M  V30 31 C -4.99624 1.95638 0 0
M  V30 32 C -5.73939 1.28725 0 0
M  V30 33 O -5.53148 0.309102 0 0
M  V30 34 C -6.69044 1.59627 0 0
M  V30 35 O -6.89836 2.57441 0 0
M  V30 36 O -5.20415 2.93453 0 0
M  V30 37 O -3.30204 2.31649 0 0
M  V30 38 O -2.88622 0.360199 0 0
M  V30 39 C -2.14307 1.02933 0 0
M  V30 40 C -1.19202 0.720313 0 0
M  V30 41 C -0.448872 1.38944 0 0
M  V30 42 C -0.656784 2.36759 0 0
M  V30 43 C -1.60784 2.67661 0 0
M  V30 44 O -2.35099 2.00748 0 0
M  V30 45 C -1.81575 3.65476 0 0
M  V30 46 O -1.07261 4.32389 0 0
M  V30 47 O 0.0863611 3.03672 0 0
M  V30 48 O 0.502185 1.08043 0 0
M  V30 49 O -0.984105 -0.257835 0 0
M  V30 50 C -1.31143 -2.88326 0 0
M  V30 51 C 0.918008 -0.875869 0 0
M  V30 52 O 0.798598 -4.47944 0 0
M  V30 53 C 0.538134 -1.045 0 0
M  V30 54 O 3.69438 -3.30272 0 0
M  V30 55 C 3.69438 -2.30272 0 0
M  V30 56 C 4.5604 -1.80272 0 0
M  V30 57 C 4.5604 -0.802718 0 0
M  V30 58 C 3.69438 -0.302718 0 0
M  V30 59 C 2.82835 -0.802718 0 0
M  V30 60 O 2.82835 -1.80272 0 0
M  V30 61 C 1.96233 -0.302718 0 0
M  V30 62 O 1.96233 0.697282 0 0
M  V30 63 C 1.0963 1.19728 0 0
M  V30 64 C 0.991774 2.1918 0 0
M  V30 65 C 0.0136263 2.39972 0 0
M  V30 66 C -0.486374 1.53369 0 0
M  V30 67 O 0.182757 0.790545 0 0
M  V30 68 C -1.4809 1.42916 0 0
M  V30 69 O -2.06868 2.23818 0 0
M  V30 70 O -0.39311 3.31326 0 0
M  V30 71 O 1.73492 2.86093 0 0
M  V30 72 C 1.52701 3.83908 0 0
M  V30 73 C 2.27015 4.50821 0 0
M  V30 74 C 2.06224 5.48636 0 0
M  V30 75 C 1.11118 5.79538 0 0
M  V30 76 C 0.368039 5.12625 0 0
M  V30 77 O 0.575951 4.1481 0 0
M  V30 78 O 0.903272 6.77352 0 0
M  V30 79 O 2.80538 6.15549 0 0
M  V30 80 O 3.22121 4.1992 0 0
M  V30 81 O 3.69438 0.697282 0 0
M  V30 82 O 5.42643 -0.302718 0 0
M  V30 83 O 5.42643 -2.30272 0 0
M  V30 84 C 3.32835 -8.13285 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 84
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 54
M  V30 10 1 8 12
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 16
M  V30 15 1 11 12
M  V30 16 1 11 53
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 52
M  V30 20 1 14 15
M  V30 21 1 15 20
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 51
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 50
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 27
M  V30 35 1 24 25
M  V30 36 1 24 26
M  V30 37 1 27 28
M  V30 38 1 28 33
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 29 38
M  V30 42 1 30 31
M  V30 43 1 30 37
M  V30 44 1 31 32
M  V30 45 1 31 36
M  V30 46 1 32 33
M  V30 47 1 32 34
M  V30 48 1 34 35
M  V30 49 1 38 39
M  V30 50 1 39 44
M  V30 51 1 39 40
M  V30 52 1 40 41
M  V30 53 1 40 49
M  V30 54 1 41 42
M  V30 55 1 41 48
M  V30 56 1 42 43
M  V30 57 1 42 47
M  V30 58 1 43 44
M  V30 59 1 43 45
M  V30 60 1 45 46
M  V30 61 1 54 55
M  V30 62 1 55 60
M  V30 63 1 55 56
M  V30 64 1 56 57
M  V30 65 1 56 83
M  V30 66 1 57 58
M  V30 67 1 57 82
M  V30 68 1 58 59
M  V30 69 1 58 81
M  V30 70 1 59 60
M  V30 71 1 59 61
M  V30 72 1 61 62
M  V30 73 1 62 63
M  V30 74 1 63 67
M  V30 75 1 63 64
M  V30 76 1 64 65
M  V30 77 1 64 71
M  V30 78 1 65 66
M  V30 79 1 65 70
M  V30 80 1 66 67
M  V30 81 1 66 68
M  V30 82 1 68 69
M  V30 83 1 71 72
M  V30 84 1 72 77
M  V30 85 1 72 73
M  V30 86 1 73 74
M  V30 87 1 73 80
M  V30 88 1 74 75
M  V30 89 1 74 79
M  V30 90 1 75 76
M  V30 91 1 75 78
M  V30 92 1 76 77
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
没药	Myrrh	Resi myrrhae;Myrrha
人参	Ginseng	Radix Ginseng

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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