CAS号:102115-79-7-伪原薯蓣皂苷 - (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
中文名:	伪原薯蓣皂苷
CAS编号:	102115-79-7
化学分子式：	C₅₁H₈₂O₂₁
化学分子量：	1031.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O
来源：	穿龙薯蓣
结构类型：	甾体皂苷及其苷元类
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≥97%	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

(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(1S,2S,4S,8S,9S,12S,13R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25?,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1

4.3 InChlKey

MDCUMTGKKLOMCW-MQDUZHDNSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)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](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)OC4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 72 80 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.81825 -7.29945 0 0
M  V30 2 C -2.82373 -7.40398 0 0
M  V30 3 C -2.41699 -8.31753 0 0
M  V30 4 C -1.42247 -8.42206 0 0
M  V30 5 C -0.834686 -7.61304 0 0
M  V30 6 C -1.24142 -6.69949 0 0
M  V30 7 O -2.23594 -6.59497 0 0
M  V30 8 O -0.653638 -5.89048 0 0
M  V30 9 C -1.06037 -4.97693 0 0
M  V30 10 C -0.472589 -4.16791 0 0
M  V30 11 O -0.879326 -3.25437 0 0
M  V30 12 C -1.87385 -3.14984 0 0
M  V30 13 C -2.46163 -3.95886 0 0
M  V30 14 C -2.0549 -4.8724 0 0
M  V30 15 O -2.64268 -5.68142 0 0
M  V30 16 O -3.45615 -3.85433 0 0
M  V30 17 C -4.04394 -4.66335 0 0
M  V30 18 C -5.03846 -4.55882 0 0
M  V30 19 C -5.62625 -5.36783 0 0
M  V30 20 C -5.21951 -6.28138 0 0
M  V30 21 C -4.22499 -6.38591 0 0
M  V30 22 O -3.6372 -5.57689 0 0
M  V30 23 C -3.81825 -7.29945 0 0
M  V30 24 O -5.8073 -7.0904 0 0
M  V30 25 O -6.62077 -5.26331 0 0
M  V30 26 O -5.4452 -3.64527 0 0
M  V30 27 O -2.28058 -2.2363 0 0
M  V30 28 C -1.6928 -1.42728 0 0
M  V30 29 C -2.09954 -0.513733 0 0
M  V30 30 C -1.51175 0.295284 0 0
M  V30 31 C -0.517229 0.190756 0 0
M  V30 32 C 0.0705567 0.999773 0 0
M  V30 33 C -0.33618 1.91332 0 0
M  V30 34 C 0.251605 2.72234 0 0
M  V30 35 C 1.24613 2.61781 0 0
M  V30 36 C 1.65286 1.70426 0 0
M  V30 37 C 1.06508 0.895244 0 0
M  V30 38 C 1.47182 -0.0183012 0 0
M  V30 39 C 0.88403 -0.827318 0 0
M  V30 40 C -0.110492 -0.72279 0 0
M  V30 41 C -0.698277 -1.53181 0 0
M  V30 42 C 2.64739 1.80879 0 0
M  V30 43 C 2.8553 2.78694 0 0
M  V30 44 C 1.98927 3.28694 0 0
M  V30 45 C 2.19718 4.26508 0 0
M  V30 46 C 3.19171 4.36961 0 0
M  V30 47 O 3.59844 3.45607 0 0
M  V30 48 C 3.69171 5.23564 0 0
M  V30 49 C 3.19171 6.10166 0 0
M  V30 50 C 3.69171 6.96769 0 0
M  V30 51 C 3.19171 7.83372 0 0
M  V30 52 C 4.69171 6.96769 0 0
M  V30 53 O 5.19171 7.83372 0 0
M  V30 54 C 4.69171 8.69974 0 0
M  V30 55 C 5.19171 9.56577 0 0
M  V30 56 C 4.69171 10.4318 0 0
M  V30 57 C 3.69171 10.4318 0 0
M  V30 58 C 3.19171 9.56577 0 0
M  V30 59 O 3.69171 8.69974 0 0
M  V30 60 C 2.19171 9.56577 0 0
M  V30 61 O 1.69171 10.4318 0 0
M  V30 62 O 3.19171 11.2978 0 0
M  V30 63 O 5.19171 11.2978 0 0
M  V30 64 O 6.19171 9.56577 0 0
M  V30 65 C 1.52805 5.00823 0 0
M  V30 66 C 0.502982 3.28694 0 0
M  V30 67 C -0.923965 1.1043 0 0
M  V30 68 C 0.521933 -4.27244 0 0
M  V30 69 O 0.928669 -5.18599 0 0
M  V30 70 O 0.159836 -7.71757 0 0
M  V30 71 O -1.01573 -9.3356 0 0
M  V30 72 O -3.00478 -9.12655 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 72
M  V30 6 1 4 5
M  V30 7 1 4 71
M  V30 8 1 5 6
M  V30 9 1 5 70
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 68
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 27
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 16 17
M  V30 24 1 17 22
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 26
M  V30 28 1 19 20
M  V30 29 1 19 25
M  V30 30 1 20 21
M  V30 31 1 20 24
M  V30 32 1 21 22
M  V30 33 1 21 23
M  V30 34 1 27 28
M  V30 35 1 28 41
M  V30 36 1 28 29
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 31 40
M  V30 40 1 31 32
M  V30 41 1 31 67
M  V30 42 1 32 37
M  V30 43 1 32 33
M  V30 44 1 33 34
M  V30 45 1 34 35
M  V30 46 1 35 44
M  V30 47 1 35 36
M  V30 48 1 35 66
M  V30 49 1 36 37
M  V30 50 1 36 42
M  V30 51 1 37 38
M  V30 52 1 38 39
M  V30 53 2 39 40
M  V30 54 1 40 41
M  V30 55 1 42 43
M  V30 56 1 43 47
M  V30 57 1 43 44
M  V30 58 1 44 45
M  V30 59 2 45 46
M  V30 60 1 45 65
M  V30 61 1 46 47
M  V30 62 1 46 48
M  V30 63 1 48 49
M  V30 64 1 49 50
M  V30 65 1 50 51
M  V30 66 1 50 52
M  V30 67 1 52 53
M  V30 68 1 53 54
M  V30 69 1 54 59
M  V30 70 1 54 55
M  V30 71 1 55 56
M  V30 72 1 55 64
M  V30 73 1 56 57
M  V30 74 1 56 63
M  V30 75 1 57 58
M  V30 76 1 57 62
M  V30 77 1 58 59
M  V30 78 1 58 60
M  V30 79 1 60 61
M  V30 80 1 68 69
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

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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