CAS号:19057-60-4-薯蓣皂苷 - Dioscin-科华智慧

1. 主信息

英文名:	Dioscin
中文名:	薯蓣皂苷
CAS编号:	19057-60-4
化学分子式：	C₄₅H₇₂O₁₆
化学分子量：	869.0 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
来源：	胡卢巴穿龙薯蓣麦冬莴笋花水椰
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	dioscin

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%	201	点击购买	2-8℃	现货	-
科华智慧	1g	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,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

4.3 InChlKey

VNONINPVFQTJOC-ZGXDEBHDSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 61 69 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -9.69549 1.93455 0 0
M  V30 2 C -8.71734 1.72664 0 0
M  V30 3 C -8.40832 0.77558 0 0
M  V30 4 C -7.43018 0.567668 0 0
M  V30 5 C -6.76105 1.31081 0 0
M  V30 6 C -6.35431 0.397268 0 0
M  V30 7 C -5.35979 0.501796 0 0
M  V30 8 C -5.15187 1.47994 0 0
M  V30 9 O -6.0179 1.97994 0 0
M  V30 10 C -4.15735 1.58447 0 0
M  V30 11 C -3.75062 0.670927 0 0
M  V30 12 C -4.49376 0.00179615 0 0
M  V30 13 C -4.28585 -0.976351 0 0
M  V30 14 C -3.33479 -1.28537 0 0
M  V30 15 C -2.59165 -0.616238 0 0
M  V30 16 C -2.79956 0.36191 0 0
M  V30 17 C -2.05642 1.03104 0 0
M  V30 18 C -1.10536 0.722023 0 0
M  V30 19 C -0.897447 -0.256124 0 0
M  V30 20 C -1.64059 -0.925255 0 0
M  V30 21 C -1.43268 -1.9034 0 0
M  V30 22 C -0.481623 -2.21242 0 0
M  V30 23 C 0.261521 -1.54329 0 0
M  V30 24 C 0.0536096 -0.565141 0 0
M  V30 25 O 1.21258 -1.85231 0 0
M  V30 26 C 1.95572 -1.18318 0 0
M  V30 27 C 2.90678 -1.49219 0 0
M  V30 28 C 3.64992 -0.823062 0 0
M  V30 29 C 3.44201 0.155086 0 0
M  V30 30 C 2.49096 0.464103 0 0
M  V30 31 O 1.74781 -0.205028 0 0
M  V30 32 C 2.28304 1.44225 0 0
M  V30 33 O 3.02619 2.11138 0 0
M  V30 34 O 4.18516 0.824217 0 0
M  V30 35 C 3.97725 1.80236 0 0
M  V30 36 C 4.72039 2.47149 0 0
M  V30 37 C 4.51248 3.44964 0 0
M  V30 38 C 3.56142 3.75866 0 0
M  V30 39 C 2.81828 3.08953 0 0
M  V30 40 O 3.02619 2.11138 0 0
M  V30 41 C 1.86722 3.39855 0 0
M  V30 42 O 3.35351 4.73681 0 0
M  V30 43 O 5.25562 4.11877 0 0
M  V30 44 O 5.67145 2.16248 0 0
M  V30 45 O 4.60098 -1.13208 0 0
M  V30 46 O 3.11469 -2.47034 0 0
M  V30 47 C 4.06575 -2.77936 0 0
M  V30 48 C 4.27366 -3.7575 0 0
M  V30 49 C 5.22472 -4.06652 0 0
M  V30 50 C 5.96786 -3.39739 0 0
M  V30 51 C 5.75995 -2.41924 0 0
M  V30 52 O 4.80889 -2.11023 0 0
M  V30 53 C 6.50309 -1.75011 0 0
M  V30 54 O 6.91892 -3.70641 0 0
M  V30 55 O 5.43263 -5.04467 0 0
M  V30 56 O 3.53051 -4.42664 0 0
M  V30 57 C -2.38374 -1.59439 0 0
M  V30 58 C -4.9005 -0.911749 0 0
M  V30 59 C -6.85431 -0.468758 0 0
M  V30 60 O -7.07006 2.26187 0 0
M  V30 61 C -8.04821 2.46978 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 61
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 60
M  V30 9 1 6 7
M  V30 10 1 6 59
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 58
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 2 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 57
M  V30 31 1 21 22
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 46
M  V30 40 1 28 29
M  V30 41 1 28 45
M  V30 42 1 29 30
M  V30 43 1 29 34
M  V30 44 1 30 31
M  V30 45 1 30 32
M  V30 46 1 32 33
M  V30 47 1 34 35
M  V30 48 1 35 40
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 36 44
M  V30 52 1 37 38
M  V30 53 1 37 43
M  V30 54 1 38 39
M  V30 55 1 38 42
M  V30 56 1 39 40
M  V30 57 1 39 41
M  V30 58 1 46 47
M  V30 59 1 47 52
M  V30 60 1 47 48
M  V30 61 1 48 49
M  V30 62 1 48 56
M  V30 63 1 49 50
M  V30 64 1 49 55
M  V30 65 1 50 51
M  V30 66 1 50 54
M  V30 67 1 51 52
M  V30 68 1 51 53
M  V30 69 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
菝葜	Smilax Chi	-
白蒺藜	Tribulus fruit	Fructus Tribuli
白屈菜	Chelidonii Herba	-
白药子	Radix Stephaniae Cepharanthae.	-
萆薢	Hypoglaucous Collett Yam Equivalent plant: Dioscor	Dioscorea hypoglauca [Syn. Dioscorea collettii var
柴胡	root of Chinese Thorowax	Radix Bupleuri
车前子	seed of Asiatic pantain	Semen Plantaginis
穿龙薯蓣	Nippon Yam Equivalent plant: Dioscorea nipponica s	Dioscorea nipponica
穿山龙	Ningpo Yam Rhizome	Rhizoma Dioscoreae Nipponicae
刺蒺藜	Puncturevine Caltrap	Tribulus terrestris

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7. 相关靶点

基因靶点	靶点位置	参考文献
ABL1	9q34.12	28796245
ACADM	1p31.1	24146112
AHSA1	14q24.3	29158824
AIMP2	7p22.1	29158824
AKT1	14q32.33	23552851
AKT1	14q32.33	27155058
AKT1	14q32.33	28095588
AKT1	14q32.33	29497056
APAF1	12q23.1	28095588
APAF1	12q23.1	30503840

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8. 相关疾病

疾病名称	疾病类型	参考文献
Acute kidney injury	disease	26348276
Bone neoplasms	group	29497056
Cardiotoxicity	disease	29524841
Fatty Liver, Alcoholic	disease	24146112
Infarction, Middle Cerebral Artery	disease	25772012
Ischemic stroke	disease	25772012
Kidney Diseases	group	27431331
Liver neoplasms	group	30710454
Lung Neoplasms	group	23552851
Neoplasms	group	29524841

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