CAS号:112766-96-8-百两金素B（百两金皂苷B） - (2R,4S,5R,8R,10S,13R,14R,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S)-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-科华智慧

1. 主信息

英文名:	(2R,4S,5R,8R,10S,13R,14R,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S)-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
中文名:	百两金素B（百两金皂苷B）
CAS编号:	112766-96-8
化学分子式：	C₅₃H₈₆O₂₂
化学分子量：	1075.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)O)O)O
来源：	朱砂根
结构类型：	三萜类
其它名称或标识：	3 beta -O-(alpha-L-rhamnopyranosyl-(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 B

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	5mg	HPLC≥98%	2800	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

(2R,4S,5R,8R,10S,13R,14R,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S)-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/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24?,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51-,52?,53?/m0/s1

4.3 InChlKey

ZDIHSHLFPFGAGP-GRWMUYEGSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)CO9)O)C)C)C)CO)O)O)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]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89[C@@H]1C[C@@](CCC1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 84 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.9122 3.68481 0 0
M  V30 2 C 11.9122 2.68481 0 0
M  V30 3 C 12.7782 2.18481 0 0
M  V30 4 C 12.7782 1.18481 0 0
M  V30 5 C 11.9122 0.684808 0 0
M  V30 6 C 11.0462 1.18481 0 0
M  V30 7 O 11.0462 2.18481 0 0
M  V30 8 O 10.1802 0.684808 0 0
M  V30 9 C 9.31413 1.18481 0 0
M  V30 10 C 9.31413 2.18481 0 0
M  V30 11 C 8.44811 2.68481 0 0
M  V30 12 C 7.58208 2.18481 0 0
M  V30 13 O 7.58208 1.18481 0 0
M  V30 14 C 8.44811 0.684808 0 0
M  V30 15 O 8.44811 -0.315192 0 0
M  V30 16 C 7.58208 -0.815192 0 0
M  V30 17 C 6.71606 -0.315192 0 0
M  V30 18 O 5.85003 -0.815192 0 0
M  V30 19 C 5.85003 -1.81519 0 0
M  V30 20 C 6.71606 -2.31519 0 0
M  V30 21 C 7.58208 -1.81519 0 0
M  V30 22 O 8.44811 -2.31519 0 0
M  V30 23 O 6.71606 -3.31519 0 0
M  V30 24 C 7.58208 -3.81519 0 0
M  V30 25 C 7.58208 -4.81519 0 0
M  V30 26 C 8.44811 -5.31519 0 0
M  V30 27 C 9.31413 -4.81519 0 0
M  V30 28 C 9.31413 -3.81519 0 0
M  V30 29 O 8.44811 -3.31519 0 0
M  V30 30 C 10.1802 -3.31519 0 0
M  V30 31 O 11.0462 -3.81519 0 0
M  V30 32 O 10.1802 -5.31519 0 0
M  V30 33 O 8.44811 -6.31519 0 0
M  V30 34 O 6.71606 -5.31519 0 0
M  V30 35 O 4.98401 -2.31519 0 0
M  V30 36 C 4.11798 -1.81519 0 0
M  V30 37 C 3.49436 -2.17524 0 0
M  V30 38 C 2.87074 -1.81519 0 0
M  V30 39 C 2.87074 -1.0951 0 0
M  V30 40 C 3.49436 -0.735052 0 0
M  V30 41 C 4.11798 -1.0951 0 0
M  V30 42 C 4.61798 -0.229073 0 0
M  V30 43 C 5.11798 -1.0951 0 0
M  V30 44 C 3.49436 -0.0149594 0 0
M  V30 45 C 2.87074 0.345087 0 0
M  V30 46 C 2.24713 -0.0149594 0 0
M  V30 47 C 2.24713 -0.735052 0 0
M  V30 48 C 1.62351 -1.0951 0 0
M  V30 49 C 0.999888 -0.735052 0 0
M  V30 50 C 0.999888 -0.0149594 0 0
M  V30 51 C 1.62351 0.345087 0 0
M  V30 52 C 1.73083 1.05714 0 0
M  V30 53 C 1.24104 1.585 0 0
M  V30 54 C 0.522964 1.53119 0 0
M  V30 55 C 1.3231 0.931368 0 0
M  V30 56 C 2.24263 1.32439 0 0
M  V30 57 C 2.36202 2.31724 0 0
M  V30 58 C 1.56189 2.91706 0 0
M  V30 59 C 0.642358 2.52404 0 0
M  V30 60 C 2.96184 3.11737 0 0
M  V30 61 C 3.35487 2.19785 0 0
M  V30 62 O 3.95469 2.99798 0 0
M  V30 63 C -0.294755 0.955573 0 0
M  V30 64 O 0 -0 0 0
M  V30 65 O 1.60638 2.51588 0 0
M  V30 66 C 0.626303 0.419817 0 0
M  V30 67 C 2.24713 0.985041 0 0
M  V30 68 C 2.00472 -1.5951 0 0
M  V30 69 C 6.71606 2.68481 0 0
M  V30 70 O 6.71606 3.68481 0 0
M  V30 71 O 8.44811 3.68481 0 0
M  V30 72 O 10.1802 2.68481 0 0
M  V30 73 O 11.9122 -0.315192 0 0
M  V30 74 O 13.6443 0.684808 0 0
M  V30 75 O 13.6443 2.68481 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 75
M  V30 6 1 4 5
M  V30 7 1 4 74
M  V30 8 1 5 6
M  V30 9 1 5 73
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 72
M  V30 17 1 11 12
M  V30 18 1 11 71
M  V30 19 1 12 13
M  V30 20 1 12 69
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 19 35
M  V30 30 1 20 21
M  V30 31 1 20 23
M  V30 32 1 21 22
M  V30 33 1 23 24
M  V30 34 1 24 29
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 1 25 34
M  V30 38 1 26 27
M  V30 39 1 26 33
M  V30 40 1 27 28
M  V30 41 1 27 32
M  V30 42 1 28 29
M  V30 43 1 28 30
M  V30 44 1 30 31
M  V30 45 1 35 36
M  V30 46 1 36 41
M  V30 47 1 36 37
M  V30 48 1 37 38
M  V30 49 1 38 39
M  V30 50 1 39 47
M  V30 51 1 39 40
M  V30 52 1 39 68
M  V30 53 1 40 41
M  V30 54 1 40 44
M  V30 55 1 41 42
M  V30 56 1 41 43
M  V30 57 1 44 45
M  V30 58 1 45 46
M  V30 59 1 46 51
M  V30 60 1 46 47
M  V30 61 1 46 67
M  V30 62 1 47 48
M  V30 63 1 48 49
M  V30 64 1 49 50
M  V30 65 1 50 55
M  V30 66 1 50 64
M  V30 67 1 50 51
M  V30 68 1 51 52
M  V30 69 1 51 66
M  V30 70 1 52 53
M  V30 71 1 53 54
M  V30 72 1 53 65
M  V30 73 1 54 59
M  V30 74 1 54 55
M  V30 75 1 54 63
M  V30 76 1 55 56
M  V30 77 1 56 57
M  V30 78 1 57 58
M  V30 79 1 57 60
M  V30 80 1 57 61
M  V30 81 1 58 59
M  V30 82 2 61 62
M  V30 83 1 63 64
M  V30 84 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)

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