CAS号:50773-42-7-重楼皂苷II - Diosgenin tetraglycoside-科华智慧

1. 主信息

英文名:	Diosgenin tetraglycoside
中文名:	重楼皂苷II
CAS编号:	50773-42-7
化学分子式：	C₅₁H₈₂O₂₀
化学分子量：	1015.2 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1
来源：	-
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	diosgenin 3-O-alpha-rhamnopyranosyl-(1-4)-alpha-rhamnopyranosyl-(1-4)-(alpha-rhamnopyranosyl-(1-2))-beta-glucopyranoside formosanin C Paris saponin II

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%	640	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

2-[4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)-6-(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-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3

4.3 InChlKey

OZIHYFWYFUSXIS-UHFFFAOYSA-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)OC9C(C(C(C(O9)C)O)O)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 71 80 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.4249 1.06876 0 0
M  V30 2 C -9.44673 0.860849 0 0
M  V30 3 C -9.13771 -0.0902074 0 0
M  V30 4 C -8.15956 -0.298119 0 0
M  V30 5 C -7.49043 0.445026 0 0
M  V30 6 C -7.08369 -0.46852 0 0
M  V30 7 C -6.08917 -0.363991 0 0
M  V30 8 C -5.88126 0.614156 0 0
M  V30 9 O -6.74729 1.11416 0 0
M  V30 10 C -4.88674 0.718685 0 0
M  V30 11 C -4.48 -0.194861 0 0
M  V30 12 C -5.22315 -0.863991 0 0
M  V30 13 C -5.01524 -1.84214 0 0
M  V30 14 C -4.06418 -2.15116 0 0
M  V30 15 C -3.32103 -1.48203 0 0
M  V30 16 C -3.52895 -0.503878 0 0
M  V30 17 C -2.7858 0.165253 0 0
M  V30 18 C -1.83474 -0.143764 0 0
M  V30 19 C -1.62683 -1.12191 0 0
M  V30 20 C -2.36998 -1.79104 0 0
M  V30 21 C -2.16207 -2.76919 0 0
M  V30 22 C -1.21101 -3.07821 0 0
M  V30 23 C -0.467865 -2.40908 0 0
M  V30 24 C -0.675776 -1.43093 0 0
M  V30 25 O 0.483192 -2.71809 0 0
M  V30 26 C 1.22634 -2.04896 0 0
M  V30 27 C 2.17739 -2.35798 0 0
M  V30 28 C 2.92054 -1.68885 0 0
M  V30 29 C 2.71263 -0.710701 0 0
M  V30 30 C 1.76157 -0.401684 0 0
M  V30 31 O 1.01843 -1.07082 0 0
M  V30 32 C 1.55366 0.576463 0 0
M  V30 33 O 2.2968 1.24559 0 0
M  V30 34 O 3.45577 -0.0415708 0 0
M  V30 35 C 3.24786 0.936577 0 0
M  V30 36 C 3.991 1.60571 0 0
M  V30 37 C 3.78309 2.58385 0 0
M  V30 38 C 2.83204 2.89287 0 0
M  V30 39 C 2.08889 2.22374 0 0
M  V30 40 O 2.2968 1.24559 0 0
M  V30 41 C 1.13783 2.53276 0 0
M  V30 42 O 2.62412 3.87102 0 0
M  V30 43 C 3.36727 4.54015 0 0
M  V30 44 C 4.31833 4.23113 0 0
M  V30 45 C 5.06147 4.90026 0 0
M  V30 46 C 4.85356 5.87841 0 0
M  V30 47 C 3.9025 6.18743 0 0
M  V30 48 O 3.15936 5.5183 0 0
M  V30 49 C 3.69459 7.16558 0 0
M  V30 50 O 5.5967 6.54754 0 0
M  V30 51 O 6.01253 4.59125 0 0
M  V30 52 O 4.52624 3.25299 0 0
M  V30 53 O 4.52624 3.25299 0 0
M  V30 54 O 4.94206 1.29669 0 0
M  V30 55 O 3.87159 -1.99787 0 0
M  V30 56 O 2.3853 -3.33613 0 0
M  V30 57 C 3.33636 -3.64514 0 0
M  V30 58 C 3.54427 -4.62329 0 0
M  V30 59 C 4.49533 -4.93231 0 0
M  V30 60 C 5.23847 -4.26318 0 0
M  V30 61 C 5.03056 -3.28503 0 0
M  V30 62 O 4.07951 -2.97601 0 0
M  V30 63 C 5.77371 -2.6159 0 0
M  V30 64 O 6.18953 -4.5722 0 0
M  V30 65 O 4.70324 -5.91046 0 0
M  V30 66 O 2.80113 -5.29242 0 0
M  V30 67 C -3.11312 -2.46017 0 0
M  V30 68 C -5.62988 -1.77754 0 0
M  V30 69 C -7.58369 -1.33455 0 0
M  V30 70 O -7.79945 1.39608 0 0
M  V30 71 C -8.7776 1.60399 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 71
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 70
M  V30 9 1 6 7
M  V30 10 1 6 69
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 68
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 67
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 56
M  V30 40 1 28 29
M  V30 41 1 28 55
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 54
M  V30 52 1 37 38
M  V30 53 1 37 53
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 42 43
M  V30 59 1 43 48
M  V30 60 1 43 44
M  V30 61 1 44 45
M  V30 62 1 44 52
M  V30 63 1 45 46
M  V30 64 1 45 51
M  V30 65 1 46 47
M  V30 66 1 46 50
M  V30 67 1 47 48
M  V30 68 1 47 49
M  V30 69 1 56 57
M  V30 70 1 57 62
M  V30 71 1 57 58
M  V30 72 1 58 59
M  V30 73 1 58 66
M  V30 74 1 59 60
M  V30 75 1 59 65
M  V30 76 1 60 61
M  V30 77 1 60 64
M  V30 78 1 61 62
M  V30 79 1 61 63
M  V30 80 1 70 71
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
蚤休	Manyleaf Paris Equivalent plant: Paris polyphylla	Paris polyphylla

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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