CAS号:382148-47-2-假马齿苋皂苷I - Bacopaside I-科华智慧

1. 主信息

英文名:	Bacopaside I
中文名:	假马齿苋皂苷I
CAS编号:	382148-47-2
化学分子式：	C₄₆H₇₄O₂₀S
化学分子量：	979.1 g/mol
SMILES：	CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	3-O-alpha-L-arabinofuranosyl-(1-2)-(6-O-sulphonyl-beta-D-glucopyranosyl-(1-3))-alpha-L-arabinopyranosyl pseudo-jujubogenin bacopaside I

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	480	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1600	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

[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

4.2 InChl

InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1

4.3 InChlKey

SKFWOYHZBNAJGA-YAOMZRCFSA-N

4.4 Canonical SMILES

CC(=CC1COC23CC4(CO2)C(C3C1(C)O)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COS(=O)(=O)O)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](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)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 67 75 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.0372 7.06805 0 0
M  V30 2 C -0.171174 6.56805 0 0
M  V30 3 C -0.171174 5.56805 0 0
M  V30 4 C 0.694851 5.06805 0 0
M  V30 5 C 1.39548 5.47255 0 0
M  V30 6 O 2.09611 5.06805 0 0
M  V30 7 C 2.09611 4.25903 0 0
M  V30 8 C 1.50832 3.45001 0 0
M  V30 9 C 2.09611 2.64099 0 0
M  V30 10 C 3.04717 2.95001 0 0
M  V30 11 O 3.04717 3.95001 0 0
M  V30 12 C 1.39548 3.0455 0 0
M  V30 13 C 1.39548 3.85452 0 0
M  V30 14 C 0.694851 4.25903 0 0
M  V30 15 C 0.194851 3.393 0 0
M  V30 16 O -0.305149 4.25903 0 0
M  V30 17 C 0.694851 2.64099 0 0
M  V30 18 C 0.694851 1.83198 0 0
M  V30 19 C 1.39548 1.42747 0 0
M  V30 20 C 2.09611 1.83198 0 0
M  V30 21 C 2.79674 1.42747 0 0
M  V30 22 C 2.79674 0.618452 0 0
M  V30 23 C 2.09611 0.213944 0 0
M  V30 24 C 1.39548 0.618452 0 0
M  V30 25 C 0.694851 0.213944 0 0
M  V30 26 C 0.694851 -0.595073 0 0
M  V30 27 C 1.39548 -0.999582 0 0
M  V30 28 C 2.09611 -0.595073 0 0
M  V30 29 C 3.09611 -0.595073 0 0
M  V30 30 C 2.59611 -1.4611 0 0
M  V30 31 O 1.39548 -1.99958 0 0
M  V30 32 C 0.529455 -2.49958 0 0
M  V30 33 C -0.33657 -1.99958 0 0
M  V30 34 C -1.2026 -2.49958 0 0
M  V30 35 C -1.2026 -3.49958 0 0
M  V30 36 C -0.33657 -3.99958 0 0
M  V30 37 O 0.529455 -3.49958 0 0
M  V30 38 O -2.06862 -3.99958 0 0
M  V30 39 O -2.06862 -1.99958 0 0
M  V30 40 C -2.93465 -2.49958 0 0
M  V30 41 C -3.80067 -1.99958 0 0
M  V30 42 C -4.6667 -2.49958 0 0
M  V30 43 C -4.6667 -3.49958 0 0
M  V30 44 C -3.80067 -3.99958 0 0
M  V30 45 O -2.93465 -3.49958 0 0
M  V30 46 C -3.80067 -4.99958 0 0
M  V30 47 O -2.93465 -5.49958 0 0
M  V30 48 S -2.93465 -6.49958 0 0
M  V30 49 O -1.93465 -6.49958 0 0
M  V30 50 O -2.93465 -7.49958 0 0
M  V30 51 O -3.93465 -6.49958 0 0
M  V30 52 O -5.53272 -3.99958 0 0
M  V30 53 O -5.53272 -1.99958 0 0
M  V30 54 O -3.80067 -0.999582 0 0
M  V30 55 O -0.33657 -0.999582 0 0
M  V30 56 C 0.529455 -0.499582 0 0
M  V30 57 C 1.443 -0.906318 0 0
M  V30 58 C 2.11213 -0.163174 0 0
M  V30 59 C 1.61213 0.702852 0 0
M  V30 60 O 0.633983 0.49494 0 0
M  V30 61 C 2.01887 1.6164 0 0
M  V30 62 O 1.43108 2.42541 0 0
M  V30 63 O 3.10665 -0.267702 0 0
M  V30 64 O 1.65091 -1.88447 0 0
M  V30 65 C 0.529455 1.11845 0 0
M  V30 66 C 2.96214 2.33198 0 0
M  V30 67 C 0.694851 7.06805 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 67
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 66
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 65
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 55
M  V30 45 1 34 35
M  V30 46 1 34 39
M  V30 47 1 35 36
M  V30 48 1 35 38
M  V30 49 1 36 37
M  V30 50 1 39 40
M  V30 51 1 40 45
M  V30 52 1 40 41
M  V30 53 1 41 42
M  V30 54 1 41 54
M  V30 55 1 42 43
M  V30 56 1 42 53
M  V30 57 1 43 44
M  V30 58 1 43 52
M  V30 59 1 44 45
M  V30 60 1 44 46
M  V30 61 1 46 47
M  V30 62 1 47 48
M  V30 63 2 48 49
M  V30 64 2 48 50
M  V30 65 1 48 51
M  V30 66 1 55 56
M  V30 67 1 56 60
M  V30 68 1 56 57
M  V30 69 1 57 58
M  V30 70 1 57 64
M  V30 71 1 58 59
M  V30 72 1 58 63
M  V30 73 1 59 60
M  V30 74 1 59 61
M  V30 75 1 61 62
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