CAS号:382146-66-9-假马齿苋皂苷 II - bacopaside II-科华智慧

1. 主信息

英文名:	bacopaside II
中文名:	假马齿苋皂苷 II
CAS编号:	382146-66-9
化学分子式：	C₄₇H₇₆O₁₈
化学分子量：	929.1 g/mol
SMILES：	CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
来源：	假马齿苋
结构类型：	三萜类
其它名称或标识：	3-O-alpha-L-arabinofuranosyl-(1-2)-(beta-D-glucopyranosyl (1-3))-beta-D-glucopyranosyl pseudo-jujubogenin bacopaside 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	10mg	HPLC≥98%	1024	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,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C47H76O18/c1-21(2)14-22-18-58-47-19-46(20-59-47)23(38(47)45(22,7)57)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)63-41-37(65-39-34(55)31(52)25(16-49)61-39)36(32(53)26(17-50)62-41)64-40-35(56)33(54)30(51)24(15-48)60-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,43+,44-,45+,46+,47-/m1/s1

4.3 InChlKey

WZWPYJOPCULCLQ-UOXCDNDQSA-N

4.4 Canonical SMILES

CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C

4.5 lsomeric SMILES

CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 65 73 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.22076 6.81421 0 0
M  V30 2 C -0.354735 6.31421 0 0
M  V30 3 C -0.354735 5.31421 0 0
M  V30 4 C 0.51129 4.81421 0 0
M  V30 5 C 1.21192 5.21872 0 0
M  V30 6 O 1.91255 4.81421 0 0
M  V30 7 C 1.91255 4.0052 0 0
M  V30 8 C 1.32476 3.19618 0 0
M  V30 9 C 1.91255 2.38716 0 0
M  V30 10 C 2.86361 2.69618 0 0
M  V30 11 O 2.86361 3.69618 0 0
M  V30 12 C 1.21192 2.79167 0 0
M  V30 13 C 1.21192 3.60069 0 0
M  V30 14 C 0.51129 4.0052 0 0
M  V30 15 C 0.01129 3.13917 0 0
M  V30 16 O -0.48871 4.0052 0 0
M  V30 17 C 0.51129 2.38716 0 0
M  V30 18 C 0.51129 1.57814 0 0
M  V30 19 C 1.21192 1.17364 0 0
M  V30 20 C 1.91255 1.57814 0 0
M  V30 21 C 2.61318 1.17364 0 0
M  V30 22 C 2.61318 0.364619 0 0
M  V30 23 C 1.91255 -0.0398895 0 0
M  V30 24 C 1.21192 0.364619 0 0
M  V30 25 C 0.51129 -0.0398895 0 0
M  V30 26 C 0.51129 -0.848907 0 0
M  V30 27 C 1.21192 -1.25342 0 0
M  V30 28 C 1.91255 -0.848907 0 0
M  V30 29 C 2.91255 -0.848907 0 0
M  V30 30 C 2.41255 -1.71493 0 0
M  V30 31 O 1.21192 -2.25342 0 0
M  V30 32 C 0.345894 -2.75342 0 0
M  V30 33 C -0.520132 -2.25342 0 0
M  V30 34 C -1.38616 -2.75342 0 0
M  V30 35 C -1.38616 -3.75342 0 0
M  V30 36 C -0.520132 -4.25342 0 0
M  V30 37 O 0.345894 -3.75342 0 0
M  V30 38 C -0.520132 -5.25342 0 0
M  V30 39 O 0.345894 -5.75342 0 0
M  V30 40 O -2.25218 -4.25342 0 0
M  V30 41 O -2.25218 -2.25342 0 0
M  V30 42 C -3.11821 -2.75342 0 0
M  V30 43 C -3.98423 -2.25342 0 0
M  V30 44 C -4.85026 -2.75342 0 0
M  V30 45 C -4.85026 -3.75342 0 0
M  V30 46 C -3.98423 -4.25342 0 0
M  V30 47 O -3.11821 -3.75342 0 0
M  V30 48 C -3.98423 -5.25342 0 0
M  V30 49 O -3.11821 -5.75342 0 0
M  V30 50 O -5.71628 -4.25342 0 0
M  V30 51 O -5.71628 -2.25342 0 0
M  V30 52 O -3.98423 -1.25342 0 0
M  V30 53 O -0.520132 -1.25342 0 0
M  V30 54 C 0.345894 -0.753415 0 0
M  V30 55 C 1.25944 -1.16015 0 0
M  V30 56 C 1.92857 -0.417007 0 0
M  V30 57 C 1.42857 0.449019 0 0
M  V30 58 O 0.450422 0.241107 0 0
M  V30 59 C 1.83531 1.36256 0 0
M  V30 60 O 1.24752 2.17158 0 0
M  V30 61 O 2.92309 -0.521535 0 0
M  V30 62 O 1.46735 -2.1383 0 0
M  V30 63 C 0.345894 0.864619 0 0
M  V30 64 C 2.77857 2.07814 0 0
M  V30 65 C 0.51129 6.81421 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 65
M  V30 4 1 3 4
M  V30 5 1 4 14
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 11
M  V30 10 1 7 13
M  V30 11 1 7 8
M  V30 12 1 8 9
M  V30 13 1 9 20
M  V30 14 1 9 10
M  V30 15 1 9 12
M  V30 16 1 10 11
M  V30 17 1 12 13
M  V30 18 1 12 17
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 16
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 64
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 28
M  V30 31 1 23 24
M  V30 32 1 24 25
M  V30 33 1 24 63
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 27 31
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 31 32
M  V30 41 1 32 37
M  V30 42 1 32 33
M  V30 43 1 33 34
M  V30 44 1 33 53
M  V30 45 1 34 35
M  V30 46 1 34 41
M  V30 47 1 35 36
M  V30 48 1 35 40
M  V30 49 1 36 37
M  V30 50 1 36 38
M  V30 51 1 38 39
M  V30 52 1 41 42
M  V30 53 1 42 47
M  V30 54 1 42 43
M  V30 55 1 43 44
M  V30 56 1 43 52
M  V30 57 1 44 45
M  V30 58 1 44 51
M  V30 59 1 45 46
M  V30 60 1 45 50
M  V30 61 1 46 47
M  V30 62 1 46 48
M  V30 63 1 48 49
M  V30 64 1 53 54
M  V30 65 1 54 58
M  V30 66 1 54 55
M  V30 67 1 55 56
M  V30 68 1 55 62
M  V30 69 1 56 57
M  V30 70 1 56 61
M  V30 71 1 57 58
M  V30 72 1 57 59
M  V30 73 1 59 60
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