CAS号:55466-04-1-酸枣仁皂苷A - Jujuboside A-科华智慧

1. 主信息

英文名:	Jujuboside A
中文名:	酸枣仁皂苷A
CAS编号:	55466-04-1
化学分子式：	C₅₈H₉₄O₂₆
化学分子量：	1207.3 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
来源：	酸枣
结构类型：	三萜类
其它名称或标识：	jujuboside A

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%	432	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,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/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-,54-,55+,56-,57-,58-/m0/s1

4.3 InChlKey

KVKRFLVYJLIZFD-OQVAHBRNSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)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](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 84 94 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.725205 -2.2784 0 0
M  V30 2 C 0.517293 -1.30025 0 0
M  V30 3 C 1.26044 -0.631123 0 0
M  V30 4 C 1.05253 0.347024 0 0
M  V30 5 C 0.10147 0.656041 0 0
M  V30 6 C -0.641675 -0.0130891 0 0
M  V30 7 O -0.433764 -0.991237 0 0
M  V30 8 O -1.59273 0.295928 0 0
M  V30 9 C -1.80064 1.27408 0 0
M  V30 10 C -1.0575 1.94321 0 0
M  V30 11 C -1.26541 2.92135 0 0
M  V30 12 C -2.21647 3.23037 0 0
M  V30 13 O -2.95961 2.56124 0 0
M  V30 14 C -2.7517 1.58309 0 0
M  V30 15 O -3.49484 0.913962 0 0
M  V30 16 C -3.28693 -0.0641857 0 0
M  V30 17 C -4.03008 -0.733316 0 0
M  V30 18 C -3.82217 -1.71146 0 0
M  V30 19 C -2.87111 -2.02048 0 0
M  V30 20 C -2.6632 -2.99863 0 0
M  V30 21 C -3.40634 -3.66776 0 0
M  V30 22 C -3.19843 -4.64591 0 0
M  V30 23 C -2.24737 -4.95492 0 0
M  V30 24 C -1.84064 -5.86847 0 0
M  V30 25 C -2.24737 -6.78201 0 0
M  V30 26 C -1.65959 -7.59103 0 0
M  V30 27 C -0.665068 -7.4865 0 0
M  V30 28 O -0.258331 -6.57296 0 0
M  V30 29 C -0.846116 -5.76394 0 0
M  V30 30 C -0.638204 -4.78579 0 0
M  V30 31 C -1.50423 -4.28579 0 0
M  V30 32 C -1.71214 -3.30765 0 0
M  V30 33 C -0.968997 -2.63851 0 0
M  V30 34 C -1.17691 -1.66037 0 0
M  V30 35 C -2.12796 -1.35135 0 0
M  V30 36 C -2.33588 -0.373203 0 0
M  V30 37 C -2.02686 0.577854 0 0
M  V30 38 C -1.35773 -0.165291 0 0
M  V30 39 C -0.761085 -3.61666 0 0
M  V30 40 C -0.699645 -4.37036 0 0
M  V30 41 O -0.370588 -5.10943 0 0
M  V30 42 C -0.0772823 -8.29552 0 0
M  V30 43 C 0.91724 -8.19099 0 0
M  V30 44 C 1.32398 -7.27745 0 0
M  V30 45 C 1.50502 -9.00001 0 0
M  V30 46 C -3.05639 -7.3698 0 0
M  V30 47 O -3.16092 -6.37528 0 0
M  V30 48 C -3.61425 -2.68961 0 0
M  V30 49 O -0.522266 3.59048 0 0
M  V30 50 O -0.106442 1.63419 0 0
M  V30 51 C 0.636703 2.30332 0 0
M  V30 52 C 1.58776 1.9943 0 0
M  V30 53 C 2.3309 2.66343 0 0
M  V30 54 C 2.12299 3.64158 0 0
M  V30 55 C 1.17194 3.9506 0 0
M  V30 56 O 0.428791 3.28147 0 0
M  V30 57 C 0.964024 4.92875 0 0
M  V30 58 O 1.70717 5.59788 0 0
M  V30 59 C 1.49926 6.57602 0 0
M  V30 60 C 2.2424 7.24515 0 0
M  V30 61 C 2.03449 8.2233 0 0
M  V30 62 C 1.08343 8.53232 0 0
M  V30 63 C 0.340289 7.86319 0 0
M  V30 64 O 0.548201 6.88504 0 0
M  V30 65 C -0.610768 8.17221 0 0
M  V30 66 O -0.818679 9.15035 0 0
M  V30 67 O 0.875522 9.51047 0 0
M  V30 68 O 2.77764 8.89243 0 0
M  V30 69 O 3.19346 6.93614 0 0
M  V30 70 O 2.86614 4.31071 0 0
M  V30 71 O 3.28196 2.35442 0 0
M  V30 72 O 1.79567 1.01616 0 0
M  V30 73 C 2.74673 0.707138 0 0
M  V30 74 C 2.95464 -0.271009 0 0
M  V30 75 C 3.9057 -0.580026 0 0
M  V30 76 C 4.64884 0.0891041 0 0
M  V30 77 C 4.44093 1.06725 0 0
M  V30 78 O 3.48987 1.37627 0 0
M  V30 79 O 5.5999 -0.219913 0 0
M  V30 80 O 4.11361 -1.55817 0 0
M  V30 81 O 2.21149 -0.94014 0 0
M  V30 82 O -0.106442 1.63419 0 0
M  V30 83 O 1.79567 1.01616 0 0
M  V30 84 O 2.21149 -0.94014 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 84
M  V30 6 1 4 5
M  V30 7 1 4 83
M  V30 8 1 5 6
M  V30 9 1 5 82
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 50
M  V30 17 1 11 12
M  V30 18 1 11 49
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 36
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 35
M  V30 28 1 19 20
M  V30 29 1 19 48
M  V30 30 1 20 32
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 31
M  V30 35 1 23 24
M  V30 36 1 24 29
M  V30 37 1 24 25
M  V30 38 1 25 26
M  V30 39 1 25 46
M  V30 40 1 25 47
M  V30 41 1 26 27
M  V30 42 1 27 28
M  V30 43 1 27 42
M  V30 44 1 28 29
M  V30 45 1 29 41
M  V30 46 1 29 30
M  V30 47 1 30 31
M  V30 48 1 31 32
M  V30 49 1 31 40
M  V30 50 1 32 33
M  V30 51 1 32 39
M  V30 52 1 33 34
M  V30 53 1 34 35
M  V30 54 1 35 36
M  V30 55 1 36 37
M  V30 56 1 36 38
M  V30 57 1 40 41
M  V30 58 2 42 43
M  V30 59 1 43 44
M  V30 60 1 43 45
M  V30 61 1 50 51
M  V30 62 1 51 56
M  V30 63 1 51 52
M  V30 64 1 52 53
M  V30 65 1 52 72
M  V30 66 1 53 54
M  V30 67 1 53 71
M  V30 68 1 54 55
M  V30 69 1 54 70
M  V30 70 1 55 56
M  V30 71 1 55 57
M  V30 72 1 57 58
M  V30 73 1 58 59
M  V30 74 1 59 64
M  V30 75 1 59 60
M  V30 76 1 60 61
M  V30 77 1 60 69
M  V30 78 1 61 62
M  V30 79 1 61 68
M  V30 80 1 62 63
M  V30 81 1 62 67
M  V30 82 1 63 64
M  V30 83 1 63 65
M  V30 84 1 65 66
M  V30 85 1 72 73
M  V30 86 1 73 78
M  V30 87 1 73 74
M  V30 88 1 74 75
M  V30 89 1 74 81
M  V30 90 1 75 76
M  V30 91 1 75 80
M  V30 92 1 76 77
M  V30 93 1 76 79
M  V30 94 1 77 78
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