CAS号:55466-05-2-酸枣仁皂苷B - Jujuboside B-科华智慧

1. 主信息

英文名:	Jujuboside B
中文名:	酸枣仁皂苷B
CAS编号:	55466-05-2
化学分子式：	C₅₂H₈₄O₂₁
化学分子量：	1045.2 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)CO)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 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	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-(hydroxymethyl)-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/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/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-/m0/s1

4.3 InChlKey

OAVAUZCEOWCYCC-QEOGCQCLSA-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)CO)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)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 73 82 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.90555 -1.07311 0 0
M  V30 2 C 0.697639 -0.0949575 0 0
M  V30 3 C 1.44078 0.574173 0 0
M  V30 4 C 1.23287 1.55232 0 0
M  V30 5 C 0.281815 1.86134 0 0
M  V30 6 C -0.46133 1.19221 0 0
M  V30 7 O -0.253418 0.214059 0 0
M  V30 8 O -1.41239 1.50122 0 0
M  V30 9 C -1.6203 2.47937 0 0
M  V30 10 C -0.877153 3.1485 0 0
M  V30 11 C -1.08506 4.12665 0 0
M  V30 12 C -2.03612 4.43567 0 0
M  V30 13 O -2.77927 3.76654 0 0
M  V30 14 C -2.57135 2.78839 0 0
M  V30 15 O -3.3145 2.11926 0 0
M  V30 16 C -3.10659 1.14111 0 0
M  V30 17 C -3.84973 0.47198 0 0
M  V30 18 C -3.64182 -0.506168 0 0
M  V30 19 C -2.69076 -0.815185 0 0
M  V30 20 C -2.48285 -1.79333 0 0
M  V30 21 C -3.226 -2.46246 0 0
M  V30 22 C -3.01809 -3.44061 0 0
M  V30 23 C -2.06703 -3.74963 0 0
M  V30 24 C -1.66029 -4.66317 0 0
M  V30 25 C -2.06703 -5.57672 0 0
M  V30 26 C -1.47924 -6.38574 0 0
M  V30 27 C -0.484722 -6.28121 0 0
M  V30 28 O -0.0779852 -5.36766 0 0
M  V30 29 C -0.66577 -4.55864 0 0
M  V30 30 C -0.457859 -3.5805 0 0
M  V30 31 C -1.32388 -3.0805 0 0
M  V30 32 C -1.5318 -2.10235 0 0
M  V30 33 C -0.788651 -1.43322 0 0
M  V30 34 C -0.996563 -0.455071 0 0
M  V30 35 C -1.94762 -0.146054 0 0
M  V30 36 C -2.15553 0.832093 0 0
M  V30 37 C -1.84651 1.78315 0 0
M  V30 38 C -1.17738 1.04001 0 0
M  V30 39 C -0.580739 -2.41137 0 0
M  V30 40 C -0.519299 -3.16506 0 0
M  V30 41 O -0.190242 -3.90414 0 0
M  V30 42 C 0.103063 -7.09022 0 0
M  V30 43 C 1.09759 -6.9857 0 0
M  V30 44 C 1.50432 -6.07215 0 0
M  V30 45 C 1.68537 -7.79471 0 0
M  V30 46 C -2.87605 -6.1645 0 0
M  V30 47 O -2.98057 -5.16998 0 0
M  V30 48 C -3.43391 -1.48432 0 0
M  V30 49 O -0.34192 4.79578 0 0
M  V30 50 O 0.0739036 2.83949 0 0
M  V30 51 C 0.817048 3.50862 0 0
M  V30 52 C 1.7681 3.1996 0 0
M  V30 53 C 2.51125 3.86873 0 0
M  V30 54 C 2.30334 4.84688 0 0
M  V30 55 C 1.35228 5.15589 0 0
M  V30 56 O 0.609137 4.48676 0 0
M  V30 57 C 1.14437 6.13404 0 0
M  V30 58 O 1.88751 6.80317 0 0
M  V30 59 O 3.04648 5.51601 0 0
M  V30 60 O 3.46231 3.55971 0 0
M  V30 61 O 1.97602 2.22145 0 0
M  V30 62 C 2.92707 1.91243 0 0
M  V30 63 C 3.13498 0.934287 0 0
M  V30 64 C 4.08604 0.62527 0 0
M  V30 65 C 4.82919 1.2944 0 0
M  V30 66 C 4.62127 2.27255 0 0
M  V30 67 O 3.67022 2.58156 0 0
M  V30 68 O 5.78024 0.985383 0 0
M  V30 69 O 4.29395 -0.352878 0 0
M  V30 70 O 2.39184 0.265156 0 0
M  V30 71 O 0.0739036 2.83949 0 0
M  V30 72 O 1.97602 2.22145 0 0
M  V30 73 O 2.39184 0.265156 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 73
M  V30 6 1 4 5
M  V30 7 1 4 72
M  V30 8 1 5 6
M  V30 9 1 5 71
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 61
M  V30 66 1 53 54
M  V30 67 1 53 60
M  V30 68 1 54 55
M  V30 69 1 54 59
M  V30 70 1 55 56
M  V30 71 1 55 57
M  V30 72 1 57 58
M  V30 73 1 61 62
M  V30 74 1 62 67
M  V30 75 1 62 63
M  V30 76 1 63 64
M  V30 77 1 63 70
M  V30 78 1 64 65
M  V30 79 1 64 69
M  V30 80 1 65 66
M  V30 81 1 65 68
M  V30 82 1 66 67
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