CAS号:114902-16-8-刺五加皂苷B - ciwujianoside B-科华智慧

1. 主信息

英文名:	ciwujianoside B
中文名:	刺五加皂苷B
CAS编号:	114902-16-8
化学分子式：	C₅₈H₉₂O₂₅
化学分子量：	1189.3 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)O)O)O)CO)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	28-O-rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid yemuoside YM(10) yemuoside YM10

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%	960	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] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(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-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,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-,55-,56+,57+,58-/m0/s1

4.3 InChlKey

UPROOJBJZLZCGS-CHTHVDMYSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)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@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)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)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 83 92 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.49151 4.89618 0 0
M  V30 2 C 9.42693 5.14682 0 0
M  V30 3 C 9.67758 6.08224 0 0
M  V30 4 C 10.613 6.33289 0 0
M  V30 5 C 11.2978 5.64811 0 0
M  V30 6 C 11.0471 4.71269 0 0
M  V30 7 O 10.1117 4.46204 0 0
M  V30 8 O 11.7319 4.02791 0 0
M  V30 9 C 11.4813 3.09249 0 0
M  V30 10 C 12.166 2.40771 0 0
M  V30 11 O 11.9154 1.47229 0 0
M  V30 12 C 10.98 1.22164 0 0
M  V30 13 C 10.2952 1.90642 0 0
M  V30 14 C 10.5458 2.84184 0 0
M  V30 15 O 9.86106 3.52662 0 0
M  V30 16 O 9.35977 1.65578 0 0
M  V30 17 O 10.7293 0.286222 0 0
M  V30 18 C 11.4141 -0.398555 0 0
M  V30 19 C 11.1635 -1.33398 0 0
M  V30 20 C 11.8482 -2.01876 0 0
M  V30 21 C 11.5976 -2.95418 0 0
M  V30 22 C 10.6622 -3.20482 0 0
M  V30 23 C 9.97739 -2.52005 0 0
M  V30 24 O 10.228 -1.58462 0 0
M  V30 25 O 9.04196 -2.77069 0 0
M  V30 26 C 8.54067 -4.64154 0 0
M  V30 27 O 6.66983 -5.14283 0 0
M  V30 28 C 9.22545 -5.32632 0 0
M  V30 29 C 10.0641 -5.81053 0 0
M  V30 30 C 10.0641 -6.77895 0 0
M  V30 31 C 9.22545 -7.26316 0 0
M  V30 32 C 9.22545 -8.23158 0 0
M  V30 33 C 8.38677 -6.77895 0 0
M  V30 34 C 8.38677 -5.81053 0 0
M  V30 35 C 7.5481 -5.32632 0 0
M  V30 36 C 6.70942 -5.81053 0 0
M  V30 37 C 5.87074 -5.32632 0 0
M  V30 38 C 5.87074 -4.35789 0 0
M  V30 39 C 5.03206 -3.87368 0 0
M  V30 40 C 4.19339 -4.35789 0 0
M  V30 41 C 3.35471 -3.87368 0 0
M  V30 42 C 3.35471 -2.90526 0 0
M  V30 43 C 4.19339 -2.42105 0 0
M  V30 44 C 5.03206 -2.90526 0 0
M  V30 45 C 5.87074 -2.42105 0 0
M  V30 46 C 6.70942 -2.90526 0 0
M  V30 47 C 6.70942 -3.87368 0 0
M  V30 48 C 7.5481 -4.35789 0 0
M  V30 49 C 8.38677 -3.87368 0 0
M  V30 50 C 9.22545 -4.35789 0 0
M  V30 51 C 7.5481 -2.42105 0 0
M  V30 52 C 7.5481 -3.38947 0 0
M  V30 53 C 4.6776 -1.58238 0 0
M  V30 54 C 3.70918 -1.58238 0 0
M  V30 55 O 2.51603 -2.42105 0 0
M  V30 56 C 2.51603 -1.45263 0 0
M  V30 57 C 1.67735 -0.968421 0 0
M  V30 58 C 1.67735 -1.2902e-15 0 0
M  V30 59 C 2.51603 0.484211 0 0
M  V30 60 C 3.35471 -1.50523e-15 0 0
M  V30 61 O 3.35471 -0.968421 0 0
M  V30 62 O 2.51603 1.45263 0 0
M  V30 63 O 0.838677 0.484211 0 0
M  V30 64 O 0.838677 -1.45263 0 0
M  V30 65 C -5.64461e-16 -0.968421 0 0
M  V30 66 C -0.838677 -1.45263 0 0
M  V30 67 C -1.67735 -0.968421 0 0
M  V30 68 C -1.67735 5.37582e-17 0 0
M  V30 69 C -0.838677 0.484211 0 0
M  V30 70 O 0 0 0 0
M  V30 71 C -0.838677 1.45263 0 0
M  V30 72 O -2.51603 0.484211 0 0
M  V30 73 O -2.51603 -1.45263 0 0
M  V30 74 O -0.838677 -2.42105 0 0
M  V30 75 C 5.03206 -4.84211 0 0
M  V30 76 O 10.4115 -4.14025 0 0
M  V30 77 O 12.2824 -3.63896 0 0
M  V30 78 O 12.7837 -1.76811 0 0
M  V30 79 C 13.1015 2.65836 0 0
M  V30 80 O 13.7862 1.97358 0 0
M  V30 81 O 12.2332 5.89876 0 0
M  V30 82 O 10.8636 7.26831 0 0
M  V30 83 O 8.9928 6.76702 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 83
M  V30 6 1 4 5
M  V30 7 1 4 82
M  V30 8 1 5 6
M  V30 9 1 5 81
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 79
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 78
M  V30 29 1 21 22
M  V30 30 1 21 77
M  V30 31 1 22 23
M  V30 32 1 22 76
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 34
M  V30 39 1 28 50
M  V30 40 1 28 29
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 2 31 32
M  V30 44 1 31 33
M  V30 45 1 33 34
M  V30 46 1 34 35
M  V30 47 1 35 48
M  V30 48 2 35 36
M  V30 49 1 36 37
M  V30 50 1 37 38
M  V30 51 1 38 47
M  V30 52 1 38 39
M  V30 53 1 39 44
M  V30 54 1 39 40
M  V30 55 1 39 75
M  V30 56 1 40 41
M  V30 57 1 41 42
M  V30 58 1 42 43
M  V30 59 1 42 55
M  V30 60 1 43 44
M  V30 61 1 43 53
M  V30 62 1 43 54
M  V30 63 1 44 45
M  V30 64 1 45 46
M  V30 65 1 46 47
M  V30 66 1 47 48
M  V30 67 1 47 52
M  V30 68 1 48 49
M  V30 69 1 48 51
M  V30 70 1 49 50
M  V30 71 1 55 56
M  V30 72 1 56 61
M  V30 73 1 56 57
M  V30 74 1 57 58
M  V30 75 1 57 64
M  V30 76 1 58 59
M  V30 77 1 58 63
M  V30 78 1 59 60
M  V30 79 1 59 62
M  V30 80 1 60 61
M  V30 81 1 64 65
M  V30 82 1 65 70
M  V30 83 1 65 66
M  V30 84 1 66 67
M  V30 85 1 66 74
M  V30 86 1 67 68
M  V30 87 1 67 73
M  V30 88 1 68 69
M  V30 89 1 68 72
M  V30 90 1 69 70
M  V30 91 1 69 71
M  V30 92 1 79 80
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
卡瓦胡椒	Kava Pepper	Piper methysticum

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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