CAS号:129741-57-7-白头翁皂苷B4 - Anemoside B4-科华智慧

1. 主信息

英文名:	Anemoside B4
中文名:	白头翁皂苷B4
CAS编号:	129741-57-7
化学分子式：	C₅₉H₉₆O₂₆
化学分子量：	1221.4 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
来源：	白头翁
结构类型：	三萜类
其它名称或标识：	anemoside B4

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	20mg	HPLC≥98%	350	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)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

4.2 InChl

InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h24-53,60-74H,1,9-22H2,2-8H3/t24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56-,57+,58+,59-/m0/s1

4.3 InChlKey

OUHBKBTZUPLIIA-QEEGUAPESA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(C4C6CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C(=C)C)O)O)O)CO)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](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 85 94 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.04349 7.11681 0 0
M  V30 2 C -5.25141 6.13866 0 0
M  V30 3 C -6.20246 5.82964 0 0
M  V30 4 C -6.41037 4.85149 0 0
M  V30 5 C -5.66723 4.18236 0 0
M  V30 6 C -4.71617 4.49138 0 0
M  V30 7 O -4.50826 5.46953 0 0
M  V30 8 O -3.97303 3.82225 0 0
M  V30 9 C -4.18094 2.8441 0 0
M  V30 10 C -5.132 2.53509 0 0
M  V30 11 O -5.33991 1.55694 0 0
M  V30 12 C -4.59676 0.887807 0 0
M  V30 13 C -3.64571 1.19682 0 0
M  V30 14 C -3.4378 2.17497 0 0
M  V30 15 O -2.48674 2.48399 0 0
M  V30 16 O -2.90256 0.527694 0 0
M  V30 17 O -4.80467 -0.0903404 0 0
M  V30 18 C -4.06153 -0.759471 0 0
M  V30 19 C -4.26944 -1.73762 0 0
M  V30 20 C -5.2205 -2.04664 0 0
M  V30 21 C -5.42841 -3.02478 0 0
M  V30 22 C -4.68527 -3.69391 0 0
M  V30 23 C -3.73421 -3.3849 0 0
M  V30 24 O -3.5263 -2.40675 0 0
M  V30 25 O -2.99106 -4.05403 0 0
M  V30 26 C -2.04001 -3.74501 0 0
M  V30 27 O -1.8321 -2.76686 0 0
M  V30 28 C -1.29686 -4.41414 0 0
M  V30 29 C -1.88465 -5.22316 0 0
M  V30 30 C -1.29686 -6.03217 0 0
M  V30 31 C -0.345806 -5.72316 0 0
M  V30 32 C -0.345806 -4.72316 0 0
M  V30 33 C 0.397339 -4.05403 0 0
M  V30 34 C 1.3484 -4.36304 0 0
M  V30 35 C 2.09154 -3.69391 0 0
M  V30 36 C 1.88363 -2.71577 0 0
M  V30 37 C 2.62677 -2.04664 0 0
M  V30 38 C 3.57783 -2.35565 0 0
M  V30 39 C 4.32097 -1.68652 0 0
M  V30 40 C 4.11306 -0.708374 0 0
M  V30 41 C 3.16201 -0.399357 0 0
M  V30 42 C 2.41886 -1.06849 0 0
M  V30 43 C 1.46781 -0.759471 0 0
M  V30 44 C 0.72466 -1.4286 0 0
M  V30 45 C 0.932572 -2.40675 0 0
M  V30 46 C 0.189427 -3.07588 0 0
M  V30 47 C -0.761629 -2.76686 0 0
M  V30 48 C -1.50477 -3.43599 0 0
M  V30 49 C -0.0184845 -2.09773 0 0
M  V30 50 C -0.0184845 -2.09773 0 0
M  V30 51 C 2.49288 0.343787 0 0
M  V30 52 C 3.47102 0.551699 0 0
M  V30 53 O 2.80189 1.29484 0 0
M  V30 54 O 4.85621 -0.0392437 0 0
M  V30 55 C 4.6483 0.938904 0 0
M  V30 56 C 5.39144 1.60803 0 0
M  V30 57 C 5.18353 2.58618 0 0
M  V30 58 C 4.23247 2.8952 0 0
M  V30 59 C 3.48933 2.22607 0 0
M  V30 60 O 3.69724 1.24792 0 0
M  V30 61 O 4.02456 3.87335 0 0
M  V30 62 O 5.92667 3.25531 0 0
M  V30 63 O 6.3425 1.29902 0 0
M  V30 64 C 7.08564 1.96815 0 0
M  V30 65 C 8.0367 1.65913 0 0
M  V30 66 C 8.77984 2.32826 0 0
M  V30 67 C 8.57193 3.30641 0 0
M  V30 68 C 7.62088 3.61543 0 0
M  V30 69 O 6.87773 2.9463 0 0
M  V30 70 C 7.41296 4.59357 0 0
M  V30 71 O 9.31508 3.97554 0 0
M  V30 72 O 9.7309 2.01924 0 0
M  V30 73 O 8.24461 0.680983 0 0
M  V30 74 C 2.83469 -3.02478 0 0
M  V30 75 C 0.866025 -0.5 0 0
M  V30 76 C 1.73205 4.44089e-16 0 0
M  V30 77 C 0 0 0 0
M  V30 78 O -4.89318 -4.67206 0 0
M  V30 79 O -6.37947 -3.3338 0 0
M  V30 80 O -5.96364 -1.3775 0 0
M  V30 81 C -5.87514 3.20422 0 0
M  V30 82 O -5.66723 4.18236 0 0
M  V30 83 O -5.87514 3.20422 0 0
M  V30 84 O -7.36143 4.54248 0 0
M  V30 85 O -6.94561 6.49877 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 85
M  V30 6 1 4 5
M  V30 7 1 4 84
M  V30 8 1 5 6
M  V30 9 1 5 83
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 81
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 17 18
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 80
M  V30 29 1 21 22
M  V30 30 1 21 79
M  V30 31 1 22 23
M  V30 32 1 22 78
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 28 32
M  V30 39 1 28 48
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 1 31 32
M  V30 44 1 31 75
M  V30 45 1 32 33
M  V30 46 1 33 46
M  V30 47 1 33 34
M  V30 48 1 34 35
M  V30 49 1 35 36
M  V30 50 1 36 45
M  V30 51 1 36 37
M  V30 52 1 37 42
M  V30 53 1 37 38
M  V30 54 1 37 74
M  V30 55 1 38 39
M  V30 56 1 39 40
M  V30 57 1 40 41
M  V30 58 1 40 54
M  V30 59 1 41 42
M  V30 60 1 41 51
M  V30 61 1 41 52
M  V30 62 1 42 43
M  V30 63 1 43 44
M  V30 64 1 44 45
M  V30 65 1 45 46
M  V30 66 1 45 50
M  V30 67 1 46 47
M  V30 68 1 46 49
M  V30 69 1 47 48
M  V30 70 1 52 53
M  V30 71 1 54 55
M  V30 72 1 55 60
M  V30 73 1 55 56
M  V30 74 1 56 57
M  V30 75 1 56 63
M  V30 76 1 57 58
M  V30 77 1 57 62
M  V30 78 1 58 59
M  V30 79 1 58 61
M  V30 80 1 59 60
M  V30 81 1 63 64
M  V30 82 1 64 69
M  V30 83 1 64 65
M  V30 84 1 65 66
M  V30 85 1 65 73
M  V30 86 1 66 67
M  V30 87 1 66 72
M  V30 88 1 67 68
M  V30 89 1 67 71
M  V30 90 1 68 69
M  V30 91 1 68 70
M  V30 92 2 75 76
M  V30 93 1 75 77
M  V30 94 1 81 82
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