CAS号:83459-41-0-人参皂苷Ra1 - Ginsenoside Ra1-科华智慧

1. 主信息

英文名:	Ginsenoside Ra1
中文名:	人参皂苷Ra1
CAS编号:	83459-41-0
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(CO8)OC9C(C(C(CO9)O)O)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%	2000	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)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

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

KVMXBSSOCCPAOR-WWJNHZDPSA-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(CO8)OC9C(C(C(CO9)O)O)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](CO8)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)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 2.09519 -7.26164 0 0
M  V30 2 C 3.09519 -7.26164 0 0
M  V30 3 C 3.59519 -6.39561 0 0
M  V30 4 C 3.09519 -5.52959 0 0
M  V30 5 C 3.59519 -4.66356 0 0
M  V30 6 C 3.09519 -3.79754 0 0
M  V30 7 C 2.22916 -4.29754 0 0
M  V30 8 C 2.59519 -2.93151 0 0
M  V30 9 C 3.00192 -2.01797 0 0
M  V30 10 C 2.25878 -1.34884 0 0
M  V30 11 C 1.39275 -1.84884 0 0
M  V30 12 C 1.60067 -2.82698 0 0
M  V30 13 C 0.857521 -3.49612 0 0
M  V30 14 C -0.0935352 -3.1871 0 0
M  V30 15 C -0.301447 -2.20895 0 0
M  V30 16 C 0.441698 -1.53982 0 0
M  V30 17 C 0.233786 -0.561672 0 0
M  V30 18 C -0.71727 -0.252655 0 0
M  V30 19 C -1.46042 -0.921786 0 0
M  V30 20 C -1.2525 -1.89993 0 0
M  V30 21 C -1.99565 -2.56906 0 0
M  V30 22 C -2.9467 -2.26005 0 0
M  V30 23 C -3.15462 -1.2819 0 0
M  V30 24 C -2.41147 -0.612769 0 0
M  V30 25 C -3.0806 0.130376 0 0
M  V30 26 C -2.10245 0.338288 0 0
M  V30 27 O -4.10567 -0.972883 0 0
M  V30 28 C -4.31358 0.00526498 0 0
M  V30 29 C -3.57044 0.674396 0 0
M  V30 30 C -3.77835 1.65254 0 0
M  V30 31 C -4.72941 1.96156 0 0
M  V30 32 C -5.47255 1.29243 0 0
M  V30 33 O -5.26464 0.314282 0 0
M  V30 34 C -6.42361 1.60145 0 0
M  V30 35 O -6.63152 2.57959 0 0
M  V30 36 O -4.93732 2.93971 0 0
M  V30 37 O -3.03521 2.32167 0 0
M  V30 38 O -2.61938 0.365379 0 0
M  V30 39 C -1.87624 1.03451 0 0
M  V30 40 C -0.925182 0.725492 0 0
M  V30 41 C -0.182037 1.39462 0 0
M  V30 42 C -0.389949 2.37277 0 0
M  V30 43 C -1.34101 2.68179 0 0
M  V30 44 O -2.08415 2.01266 0 0
M  V30 45 C -1.54892 3.65994 0 0
M  V30 46 O -0.805772 4.32907 0 0
M  V30 47 O 0.353196 3.0419 0 0
M  V30 48 O 0.769019 1.08561 0 0
M  V30 49 O -0.71727 -0.252655 0 0
M  V30 50 C -1.04459 -2.87808 0 0
M  V30 51 C 1.18484 -0.870689 0 0
M  V30 52 O 1.06543 -4.47426 0 0
M  V30 53 C 0.804969 -1.03982 0 0
M  V30 54 O 3.96121 -3.29754 0 0
M  V30 55 C 3.96121 -2.29754 0 0
M  V30 56 C 4.82724 -1.79754 0 0
M  V30 57 C 4.82724 -0.797538 0 0
M  V30 58 C 3.96121 -0.297538 0 0
M  V30 59 C 3.09519 -0.797538 0 0
M  V30 60 O 3.09519 -1.79754 0 0
M  V30 61 C 2.22916 -0.297538 0 0
M  V30 62 O 2.22916 0.702462 0 0
M  V30 63 C 1.36314 1.20246 0 0
M  V30 64 C 1.36314 2.20246 0 0
M  V30 65 C 0.497112 2.70246 0 0
M  V30 66 C -0.368914 2.20246 0 0
M  V30 67 C -0.368914 1.20246 0 0
M  V30 68 O 0.497112 0.702462 0 0
M  V30 69 O -1.23494 2.70246 0 0
M  V30 70 C -1.23494 3.70246 0 0
M  V30 71 C -0.368914 4.20246 0 0
M  V30 72 C -0.368914 5.20246 0 0
M  V30 73 C -1.23494 5.70246 0 0
M  V30 74 C -2.10096 5.20246 0 0
M  V30 75 O -2.10096 4.20246 0 0
M  V30 76 O -1.23494 6.70246 0 0
M  V30 77 O 0.497112 5.70246 0 0
M  V30 78 O 0.497112 3.70246 0 0
M  V30 79 O 0.497112 3.70246 0 0
M  V30 80 O 2.22916 2.70246 0 0
M  V30 81 O 3.96121 0.702462 0 0
M  V30 82 O 5.69326 -0.297538 0 0
M  V30 83 O 5.69326 -2.29754 0 0
M  V30 84 C 3.59519 -8.12767 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 68
M  V30 75 1 63 64
M  V30 76 1 64 65
M  V30 77 1 64 80
M  V30 78 1 65 66
M  V30 79 1 65 79
M  V30 80 1 66 67
M  V30 81 1 66 69
M  V30 82 1 67 68
M  V30 83 1 69 70
M  V30 84 1 70 75
M  V30 85 1 70 71
M  V30 86 1 71 72
M  V30 87 1 71 78
M  V30 88 1 72 73
M  V30 89 1 72 77
M  V30 90 1 73 74
M  V30 91 1 73 76
M  V30 92 1 74 75
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
桑叶	Mulberry Leaf	Folium Mori
西洋参	American Ginseng	Radix Pacis quinquefolii

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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