CAS号:23643-61-0-百两金素A（百两金皂苷A）

1. 主信息

英文名:	Ardisiacrispin A
中文名:	百两金素A（百两金皂苷A）
CAS编号:	23643-61-0
化学分子式：	C₅₂H₈₄O₂₂
化学分子量：	1061.2 g/mol
SMILES：	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C
来源：	朱砂根
结构类型：	三萜类
其它名称或标识：	3 beta-O-(beta-D-xylopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-4)-(O-beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)-16 alpha-hydroxy-13 beta,28-epoxyolean-30-al ardisiacrispin A

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	10mg	HPLC≥98%	1200	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2240	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

4.2 InChl

InChI=1S/C52H84O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h21,23-45,53-54,56-65H,7-20,22H2,1-6H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/s1

4.3 InChlKey

JXTOWLUQSHIIDP-VKKSEJOZSA-N

4.4 Canonical SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CCC89C3(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C

4.5 lsomeric SMILES

C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 83 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.50737 3.88475 0 0
M  V30 2 C -3.00737 3.01873 0 0
M  V30 3 C -2.38376 2.65868 0 0
M  V30 4 C -1.76014 3.01873 0 0
M  V30 5 C -1.13652 2.65868 0 0
M  V30 6 C -1.13652 1.93859 0 0
M  V30 7 C -1.76014 1.57854 0 0
M  V30 8 C -2.38376 1.93859 0 0
M  V30 9 C -3.00737 1.57854 0 0
M  V30 10 C -3.63099 1.93859 0 0
M  V30 11 C -3.63099 2.65868 0 0
M  V30 12 O -4.49702 3.15868 0 0
M  V30 13 C -5.36304 2.65868 0 0
M  V30 14 C -5.36304 1.65868 0 0
M  V30 15 C -6.22907 1.15868 0 0
M  V30 16 C -7.09509 1.65868 0 0
M  V30 17 C -7.09509 2.65868 0 0
M  V30 18 O -6.22907 3.15868 0 0
M  V30 19 O -7.96112 1.15868 0 0
M  V30 20 C -8.82715 1.65868 0 0
M  V30 21 C -8.82715 2.65868 0 0
M  V30 22 C -9.69317 3.15868 0 0
M  V30 23 C -10.5592 2.65868 0 0
M  V30 24 C -10.5592 1.65868 0 0
M  V30 25 O -9.69317 1.15868 0 0
M  V30 26 C -11.4252 1.15868 0 0
M  V30 27 O -12.2912 1.65868 0 0
M  V30 28 O -11.4252 3.15868 0 0
M  V30 29 O -9.69317 4.15868 0 0
M  V30 30 O -7.96112 3.15868 0 0
M  V30 31 C -7.96112 4.15868 0 0
M  V30 32 C -7.09509 4.65868 0 0
M  V30 33 C -7.09509 5.65868 0 0
M  V30 34 C -7.96112 6.15868 0 0
M  V30 35 C -8.82715 5.65868 0 0
M  V30 36 O -8.82715 4.65868 0 0
M  V30 37 O -7.96112 7.15868 0 0
M  V30 38 O -6.22907 6.15868 0 0
M  V30 39 O -6.22907 4.15868 0 0
M  V30 40 O -6.22907 0.158681 0 0
M  V30 41 O -4.49702 1.15868 0 0
M  V30 42 C -4.49702 0.158681 0 0
M  V30 43 C -3.63099 -0.341319 0 0
M  V30 44 C -3.63099 -1.34132 0 0
M  V30 45 C -4.49702 -1.84132 0 0
M  V30 46 C -5.36304 -1.34132 0 0
M  V30 47 O -5.36304 -0.341319 0 0
M  V30 48 C -6.22907 -1.84132 0 0
M  V30 49 O -6.22907 -2.84132 0 0
M  V30 50 O -4.49702 -2.84132 0 0
M  V30 51 O -2.76497 -1.84132 0 0
M  V30 52 O -2.76497 0.158681 0 0
M  V30 53 C -2.38376 0.938588 0 0
M  V30 54 C -1.76014 0.858449 0 0
M  V30 55 C -1.13652 0.498402 0 0
M  V30 56 C -0.512899 0.858449 0 0
M  V30 57 C -0.512899 1.57854 0 0
M  V30 58 C 0.050092 2.02751 0 0
M  V30 59 C 0.752131 1.86728 0 0
M  V30 60 C 1.06457 1.2185 0 0
M  V30 61 C 0.145039 1.61152 0 0
M  V30 62 C 0.0256452 2.60437 0 0
M  V30 63 C 0.825779 3.20419 0 0
M  V30 64 C 1.74531 2.81116 0 0
M  V30 65 C 1.8647 1.81832 0 0
M  V30 66 C 1.2188 4.12372 0 0
M  V30 67 C 0.225957 4.00432 0 0
M  V30 68 O -0.76689 3.88493 0 0
M  V30 69 C 0.974928 0.222521 0 0
M  V30 70 O 0 -0 0 0
M  V30 71 O 1.37562 2.64911 0 0
M  V30 72 C 0.0504208 0.752303 0 0
M  V30 73 C -0.270493 2.43859 0 0
M  V30 74 C -3.50737 3.88475 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 1 2 3
M  V30 4 1 2 74
M  V30 5 1 3 8
M  V30 6 1 3 4
M  V30 7 1 4 5
M  V30 8 1 5 6
M  V30 9 1 6 57
M  V30 10 1 6 7
M  V30 11 1 6 73
M  V30 12 1 7 8
M  V30 13 1 7 54
M  V30 14 1 8 9
M  V30 15 1 8 53
M  V30 16 1 9 10
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 18
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 14 41
M  V30 24 1 15 16
M  V30 25 1 15 40
M  V30 26 1 16 17
M  V30 27 1 16 19
M  V30 28 1 17 18
M  V30 29 1 19 20
M  V30 30 1 20 25
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 21 30
M  V30 34 1 22 23
M  V30 35 1 22 29
M  V30 36 1 23 24
M  V30 37 1 23 28
M  V30 38 1 24 25
M  V30 39 1 24 26
M  V30 40 1 26 27
M  V30 41 1 30 31
M  V30 42 1 31 36
M  V30 43 1 31 32
M  V30 44 1 32 33
M  V30 45 1 32 39
M  V30 46 1 33 34
M  V30 47 1 33 38
M  V30 48 1 34 35
M  V30 49 1 34 37
M  V30 50 1 35 36
M  V30 51 1 41 42
M  V30 52 1 42 47
M  V30 53 1 42 43
M  V30 54 1 43 44
M  V30 55 1 43 52
M  V30 56 1 44 45
M  V30 57 1 44 51
M  V30 58 1 45 46
M  V30 59 1 45 50
M  V30 60 1 46 47
M  V30 61 1 46 48
M  V30 62 1 48 49
M  V30 63 1 54 55
M  V30 64 1 55 56
M  V30 65 1 56 61
M  V30 66 1 56 70
M  V30 67 1 56 57
M  V30 68 1 57 58
M  V30 69 1 57 72
M  V30 70 1 58 59
M  V30 71 1 59 60
M  V30 72 1 59 71
M  V30 73 1 60 65
M  V30 74 1 60 61
M  V30 75 1 60 69
M  V30 76 1 61 62
M  V30 77 1 62 63
M  V30 78 1 63 64
M  V30 79 1 63 66
M  V30 80 1 63 67
M  V30 81 1 64 65
M  V30 82 2 67 68
M  V30 83 1 69 70
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)

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5.2 ¹H核磁共振谱(¹H NMR)

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5.3 质谱(MS)

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5.4 红外光谱(IR)

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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