CAS号:22427-39-0-人参皂苷Rg1 - Ginsenoside Rg1-科华智慧

1. 主信息

英文名:	Ginsenoside Rg1
中文名:	人参皂苷Rg1
CAS编号:	22427-39-0
化学分子式：	C₄₂H₇₂O₁₄
化学分子量：	801.0 g/mol
SMILES：	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
来源：	三七人参
结构类型：	三萜类
其它名称或标识：	ginsenoside Rg1 ginsenoside-Rg(1) panaxoside Rg1 sanchinoside C(1) sanchinoside C1

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%	50	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

(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1

4.3 InChlKey

YURJSTAIMNSZAE-HHNZYBFYSA-N

4.4 Canonical SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)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(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 56 61 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.815485 -5.92832 0 0
M  V30 2 C 1.81548 -5.92832 0 0
M  V30 3 C 2.31548 -5.0623 0 0
M  V30 4 C 1.81548 -4.19627 0 0
M  V30 5 C 2.31548 -3.33025 0 0
M  V30 6 C 1.81548 -2.46422 0 0
M  V30 7 C 0.949459 -2.96422 0 0
M  V30 8 C 1.31548 -1.59819 0 0
M  V30 9 C 1.72222 -0.684649 0 0
M  V30 10 C 0.979076 -0.0155184 0 0
M  V30 11 C 0.113051 -0.515518 0 0
M  V30 12 C 0.320963 -1.49367 0 0
M  V30 13 C -0.422182 -2.1628 0 0
M  V30 14 C -1.37324 -1.85378 0 0
M  V30 15 C -1.58115 -0.875632 0 0
M  V30 16 C -0.838006 -0.206501 0 0
M  V30 17 C -1.04592 0.771646 0 0
M  V30 18 C -1.99697 1.08066 0 0
M  V30 19 C -2.74012 0.411533 0 0
M  V30 20 C -2.53221 -0.566615 0 0
M  V30 21 C -3.27535 -1.23575 0 0
M  V30 22 C -4.22641 -0.926729 0 0
M  V30 23 C -4.43432 0.051419 0 0
M  V30 24 C -3.69118 0.72055 0 0
M  V30 25 C -4.36031 1.46369 0 0
M  V30 26 C -3.38216 1.67161 0 0
M  V30 27 O -5.38538 0.360436 0 0
M  V30 28 C -2.3243 -1.54476 0 0
M  V30 29 O -2.20489 2.05881 0 0
M  V30 30 C -1.46174 2.72794 0 0
M  V30 31 C -0.510684 2.41892 0 0
M  V30 32 C 0.232461 3.08806 0 0
M  V30 33 C 0.024549 4.0662 0 0
M  V30 34 C -0.926508 4.37522 0 0
M  V30 35 O -1.66965 3.70609 0 0
M  V30 36 C -1.13442 5.35337 0 0
M  V30 37 O -0.391274 6.0225 0 0
M  V30 38 O 0.767694 4.73533 0 0
M  V30 39 O 1.18352 2.77904 0 0
M  V30 40 O -0.302772 1.44078 0 0
M  V30 41 C -0.0948608 0.462629 0 0
M  V30 42 O -0.214271 -3.14094 0 0
M  V30 43 C -0.474734 0.293499 0 0
M  V30 44 O 2.68151 -1.96422 0 0
M  V30 45 C 2.68151 -0.96422 0 0
M  V30 46 C 3.54754 -0.46422 0 0
M  V30 47 C 3.54754 0.53578 0 0
M  V30 48 C 2.68151 1.03578 0 0
M  V30 49 C 1.81548 0.53578 0 0
M  V30 50 O 1.81548 -0.46422 0 0
M  V30 51 C 0.949459 1.03578 0 0
M  V30 52 O 0.949459 2.03578 0 0
M  V30 53 O 2.68151 2.03578 0 0
M  V30 54 O 4.41356 1.03578 0 0
M  V30 55 O 4.41356 -0.96422 0 0
M  V30 56 C 2.31548 -6.79435 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 56
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 44
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 43
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 13 42
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 41
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 29
M  V30 28 1 19 24
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 28
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 27
M  V30 36 1 24 25
M  V30 37 1 24 26
M  V30 38 1 29 30
M  V30 39 1 30 35
M  V30 40 1 30 31
M  V30 41 1 31 32
M  V30 42 1 31 40
M  V30 43 1 32 33
M  V30 44 1 32 39
M  V30 45 1 33 34
M  V30 46 1 33 38
M  V30 47 1 34 35
M  V30 48 1 34 36
M  V30 49 1 36 37
M  V30 50 1 44 45
M  V30 51 1 45 50
M  V30 52 1 45 46
M  V30 53 1 46 47
M  V30 54 1 46 55
M  V30 55 1 47 48
M  V30 56 1 47 54
M  V30 57 1 48 49
M  V30 58 1 48 53
M  V30 59 1 49 50
M  V30 60 1 49 51
M  V30 61 1 51 52
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
红参	Red Ginseng	Radix Ginseng Rubra
没药	Myrrh	Resi myrrhae;Myrrha
人参	Ginseng	Radix Ginseng
人参叶	Ginseng Leaf	Folium Ginseng
三七	Sanchi	Radix Notoginseng
桑叶	Mulberry Leaf	Folium Mori
西洋参	American Ginseng	Radix Pacis quinquefolii
竹节参	Pacis Japonici Rhizoma	-

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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