CAS号:52286-59-6-人参皂苷Re - Ginsenoside B2-科华智慧

1. 主信息

英文名:	Ginsenoside B2
中文名:	人参皂苷Re
CAS编号:	52286-59-6
化学分子式：	C₄₈H₈₂O₁₈
化学分子量：	947.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O
来源：	三七绵萆薢人参丝瓜竹节参
结构类型：	三萜类
其它名称或标识：	ginsenoside Re ginsenoside-Re

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%	80	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,4R,5R,6S)-2-[(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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1

4.3 InChlKey

PWAOOJDMFUQOKB-WCZZMFLVSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)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]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.2109 -2.72082 0 0
M  V30 2 C -2.40188 -3.30861 0 0
M  V30 3 C -2.50641 -4.30313 0 0
M  V30 4 C -1.69739 -4.89091 0 0
M  V30 5 C -0.783844 -4.48418 0 0
M  V30 6 C -0.679316 -3.48966 0 0
M  V30 7 O -1.48833 -2.90187 0 0
M  V30 8 O 0.23423 -3.08292 0 0
M  V30 9 C 1.04325 -3.67071 0 0
M  V30 10 C 0.938718 -4.66523 0 0
M  V30 11 C 1.74774 -5.25301 0 0
M  V30 12 C 2.66128 -4.84628 0 0
M  V30 13 O 2.76581 -3.85175 0 0
M  V30 14 C 1.95679 -3.26397 0 0
M  V30 15 O 2.06132 -2.26945 0 0
M  V30 16 C 1.2523 -1.68166 0 0
M  V30 17 C 1.35683 -0.687139 0 0
M  V30 18 C 0.547815 -0.0993541 0 0
M  V30 19 C -0.36573 -0.506091 0 0
M  V30 20 C -1.17475 0.0816945 0 0
M  V30 21 C -1.07022 1.07622 0 0
M  V30 22 C -0.156673 1.48295 0 0
M  V30 23 C 0.652344 0.895168 0 0
M  V30 24 C 1.46136 1.48295 0 0
M  V30 25 C 1.15234 2.43401 0 0
M  V30 26 C 0.152344 2.43401 0 0
M  V30 27 C -0.435442 3.24303 0 0
M  V30 28 C -1.24446 2.65524 0 0
M  V30 29 C -1.02323 4.05204 0 0
M  V30 30 C -0.61649 4.96559 0 0
M  V30 31 C -1.20428 5.77461 0 0
M  V30 32 C -0.797539 6.68815 0 0
M  V30 33 C -1.38532 7.49717 0 0
M  V30 34 C 0.196983 6.79268 0 0
M  V30 35 O 0.373575 3.83081 0 0
M  V30 36 C 0.269047 4.82533 0 0
M  V30 37 C 1.07806 5.41312 0 0
M  V30 38 C 0.973535 6.40764 0 0
M  V30 39 C 0.05999 6.81438 0 0
M  V30 40 C -0.749027 6.22659 0 0
M  V30 41 O -0.644499 5.23207 0 0
M  V30 42 C -1.66257 6.63333 0 0
M  V30 43 O -1.7671 7.62785 0 0
M  V30 44 O -0.0445385 7.8089 0 0
M  V30 45 O 1.78255 6.99543 0 0
M  V30 46 O 1.99161 5.00638 0 0
M  V30 47 C 1.15234 0.0291424 0 0
M  V30 48 O -1.87924 1.664 0 0
M  V30 49 C -0.470259 -1.50061 0 0
M  V30 50 C 0.338758 -2.0884 0 0
M  V30 51 C 0.23423 -3.08292 0 0
M  V30 52 C -0.679316 -3.48966 0 0
M  V30 53 C -1.48833 -2.90187 0 0
M  V30 54 C -1.3838 -1.90735 0 0
M  V30 55 O -0.783844 -4.48418 0 0
M  V30 56 C 1.22875 -3.18745 0 0
M  V30 57 C 0.640966 -3.99647 0 0
M  V30 58 C -1.27928 -0.912827 0 0
M  V30 59 C 1.46136 0.307383 0 0
M  V30 60 C 3.4703 -5.43406 0 0
M  V30 61 O 3.36577 -6.42858 0 0
M  V30 62 O 1.64321 -6.24753 0 0
M  V30 63 O 0.0251729 -5.07196 0 0
M  V30 64 O 0.0251729 -5.07196 0 0
M  V30 65 O -1.80192 -5.88544 0 0
M  V30 66 O -3.41995 -4.70987 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 66
M  V30 6 1 4 5
M  V30 7 1 4 65
M  V30 8 1 5 6
M  V30 9 1 5 64
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 63
M  V30 17 1 11 12
M  V30 18 1 11 62
M  V30 19 1 12 13
M  V30 20 1 12 60
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 50
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 18 23
M  V30 28 1 18 19
M  V30 29 1 18 59
M  V30 30 1 19 20
M  V30 31 1 19 49
M  V30 32 1 20 21
M  V30 33 1 21 22
M  V30 34 1 21 48
M  V30 35 1 22 26
M  V30 36 1 22 23
M  V30 37 1 23 24
M  V30 38 1 23 47
M  V30 39 1 24 25
M  V30 40 1 25 26
M  V30 41 1 26 27
M  V30 42 1 27 28
M  V30 43 1 27 29
M  V30 44 1 27 35
M  V30 45 1 29 30
M  V30 46 1 30 31
M  V30 47 2 31 32
M  V30 48 1 32 33
M  V30 49 1 32 34
M  V30 50 1 35 36
M  V30 51 1 36 41
M  V30 52 1 36 37
M  V30 53 1 37 38
M  V30 54 1 37 46
M  V30 55 1 38 39
M  V30 56 1 38 45
M  V30 57 1 39 40
M  V30 58 1 39 44
M  V30 59 1 40 41
M  V30 60 1 40 42
M  V30 61 1 42 43
M  V30 62 1 49 54
M  V30 63 1 49 50
M  V30 64 1 49 58
M  V30 65 1 50 51
M  V30 66 1 51 52
M  V30 67 1 51 56
M  V30 68 1 51 57
M  V30 69 1 52 53
M  V30 70 1 52 55
M  V30 71 1 53 54
M  V30 72 1 60 61
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
茯苓	Indian Bread	Poria
甘遂	root of Gansui	Radix Kansui
红参	Red Ginseng	Radix Ginseng Rubra
集安红参	-	-
绞股蓝	Gynostemmae Pentaphylli Herba	-
玫瑰花	Rose Flower	Flos Rosae Rugosae
没药	Myrrh	Resi myrrhae;Myrrha
牡荆子	Viticis Canbifoliae Fructus	-
秦岭珠子参	Largeleaf Japanese Ginseng	Panax japonicus var. major
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
SLC2A4	17p13.1	22571876

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8. 相关疾病

疾病名称	疾病类型	参考文献
Insulin Resistance	phenotype	22571876

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--暂无3D模型数据--