CAS号:157408-08-7-苦艾素A3 - Bacoside A3-科华智慧

1. 主信息

英文名:	Bacoside A3
中文名:	苦艾素A3
CAS编号:	157408-08-7
化学分子式：	C₄₇H₇₆O₁₈
化学分子量：	929.1 g/mol
SMILES：	CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(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)O)C
来源：	假马齿苋
结构类型：	三萜类
其它名称或标识：	3-beta-((O-beta-D-glucopyranosyl(1-3)-O-(alpha-L-arabinofuranosyl(1-2))-O-beta-D-glucopyranosyl)oxy)jujubogenin bacoside A3

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%	1344	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,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(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)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/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-/m0/s1

4.3 InChlKey

CDEVGTJBRPBOPH-INTDMYAHSA-N

4.4 Canonical SMILES

CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(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)O)C

4.5 lsomeric SMILES

CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(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)O)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 -3.84878 8.28663 0 0
M  V30 2 C -3.64087 7.30848 0 0
M  V30 3 C -4.38401 6.63935 0 0
M  V30 4 C -4.1761 5.6612 0 0
M  V30 5 C -4.91925 4.99207 0 0
M  V30 6 C -4.71134 4.01392 0 0
M  V30 7 C -3.76028 3.70491 0 0
M  V30 8 C -3.35354 2.79136 0 0
M  V30 9 C -3.76028 1.87782 0 0
M  V30 10 C -3.17249 1.0688 0 0
M  V30 11 C -2.17797 1.17333 0 0
M  V30 12 C -1.59019 0.36431 0 0
M  V30 13 C -1.99692 -0.549235 0 0
M  V30 14 C -1.40914 -1.35825 0 0
M  V30 15 C -0.414616 -1.25372 0 0
M  V30 16 C -0.00787985 -0.340178 0 0
M  V30 17 C -0.595665 0.468838 0 0
M  V30 18 C -0.188928 1.38238 0 0
M  V30 19 C -0.776714 2.1914 0 0
M  V30 20 C -1.77124 2.08687 0 0
M  V30 21 C -2.35902 2.89589 0 0
M  V30 22 C -2.15111 3.87404 0 0
M  V30 23 C -3.01713 4.37404 0 0
M  V30 24 O -3.22505 5.35218 0 0
M  V30 25 O -2.21255 4.28947 0 0
M  V30 26 C -1.88349 3.5504 0 0
M  V30 27 C -1.3645 3.00042 0 0
M  V30 28 C 0.801137 0.247607 0 0
M  V30 29 C 0.905666 -0.746915 0 0
M  V30 30 O 0.173169 -2.06274 0 0
M  V30 31 C 1.16769 -1.95821 0 0
M  V30 32 C 1.75548 -2.76723 0 0
M  V30 33 C 2.75 -2.6627 0 0
M  V30 34 C 3.15673 -1.74916 0 0
M  V30 35 C 2.56895 -0.940139 0 0
M  V30 36 O 1.57443 -1.04467 0 0
M  V30 37 C 2.97569 -0.0265931 0 0
M  V30 38 O 2.3879 0.782424 0 0
M  V30 39 O 4.15126 -1.64463 0 0
M  V30 40 O 3.33778 -3.47172 0 0
M  V30 41 C 4.3323 -3.36719 0 0
M  V30 42 C 4.92009 -4.17621 0 0
M  V30 43 C 5.91461 -4.07168 0 0
M  V30 44 C 6.32135 -3.15813 0 0
M  V30 45 C 5.73356 -2.34912 0 0
M  V30 46 O 4.73904 -2.45364 0 0
M  V30 47 C 6.1403 -1.43557 0 0
M  V30 48 O 5.55251 -0.626553 0 0
M  V30 49 O 7.31587 -3.0536 0 0
M  V30 50 O 6.5024 -4.8807 0 0
M  V30 51 O 4.51335 -5.08975 0 0
M  V30 52 O 1.34874 -3.68077 0 0
M  V30 53 C 0.354217 -3.7853 0 0
M  V30 54 C -0.314913 -3.04216 0 0
M  V30 55 C -1.22846 -3.4489 0 0
M  V30 56 C -1.12393 -4.44342 0 0
M  V30 57 O -0.145783 -4.65133 0 0
M  V30 58 C -1.86708 -5.11255 0 0
M  V30 59 O -1.65916 -6.0907 0 0
M  V30 60 O -2.09448 -2.9489 0 0
M  V30 61 O -0.107002 -2.06401 0 0
M  V30 62 C -2.58471 0.259782 0 0
M  V30 63 C -5.02035 3.06287 0 0
M  V30 64 O -5.68948 3.80601 0 0
M  V30 65 C -2.68981 6.99946 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 24
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 63
M  V30 10 1 6 64
M  V30 11 1 7 23
M  V30 12 1 7 8
M  V30 13 1 8 21
M  V30 14 1 8 9
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 11 20
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 12 62
M  V30 22 1 13 14
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 15 30
M  V30 26 1 16 17
M  V30 27 1 16 28
M  V30 28 1 16 29
M  V30 29 1 17 18
M  V30 30 1 18 19
M  V30 31 1 19 20
M  V30 32 1 20 21
M  V30 33 1 20 27
M  V30 34 1 21 26
M  V30 35 1 21 22
M  V30 36 1 22 23
M  V30 37 1 23 24
M  V30 38 1 23 25
M  V30 39 1 25 26
M  V30 40 1 30 31
M  V30 41 1 31 36
M  V30 42 1 31 32
M  V30 43 1 32 33
M  V30 44 1 32 52
M  V30 45 1 33 34
M  V30 46 1 33 40
M  V30 47 1 34 35
M  V30 48 1 34 39
M  V30 49 1 35 36
M  V30 50 1 35 37
M  V30 51 1 37 38
M  V30 52 1 40 41
M  V30 53 1 41 46
M  V30 54 1 41 42
M  V30 55 1 42 43
M  V30 56 1 42 51
M  V30 57 1 43 44
M  V30 58 1 43 50
M  V30 59 1 44 45
M  V30 60 1 44 49
M  V30 61 1 45 46
M  V30 62 1 45 47
M  V30 63 1 47 48
M  V30 64 1 52 53
M  V30 65 1 53 57
M  V30 66 1 53 54
M  V30 67 1 54 55
M  V30 68 1 54 61
M  V30 69 1 55 56
M  V30 70 1 55 60
M  V30 71 1 56 57
M  V30 72 1 56 58
M  V30 73 1 58 59
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
假马齿苋	Coastal Waterhyssop	Bacopa monniera

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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