CAS号:160669-23-8-积雪草酸-28-O-鼠李糖(1-4)葡萄糖(1-6)葡萄糖苷

1. 主信息

英文名:	Scheffoleoside A
中文名:	积雪草酸-28-O-鼠李糖(1-4)葡萄糖(1-6)葡萄糖苷
CAS编号:	160669-23-8
化学分子式：	C₄₈H₇₈O₁₉
化学分子量：	959.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)O)O)C)C)(C)C)O)O)O)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	2400	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,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1

4.3 InChlKey

LGOPJRNHNGETGG-FTOKAHLBSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)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@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)C)[C@@H]4CC(CC5)(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 67 74 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.42128 -0.0631829 0 0
M  V30 2 C 9.10084 -0.74274 0 0
M  V30 3 C 10.0291 -0.494005 0 0
M  V30 4 C 10.7087 -1.17356 0 0
M  V30 5 C 10.46 -2.10185 0 0
M  V30 6 C 9.53166 -2.35059 0 0
M  V30 7 O 8.8521 -1.67103 0 0
M  V30 8 O 9.28292 -3.27888 0 0
M  V30 9 C 8.35463 -3.52762 0 0
M  V30 10 C 7.67507 -2.84806 0 0
M  V30 11 O 6.74678 -3.0968 0 0
M  V30 12 C 6.49805 -4.02509 0 0
M  V30 13 C 7.1776 -4.70464 0 0
M  V30 14 C 8.1059 -4.45591 0 0
M  V30 15 O 8.78545 -5.13547 0 0
M  V30 16 O 6.92887 -5.63294 0 0
M  V30 17 O 5.56975 -4.27382 0 0
M  V30 18 C 5.32102 -5.20212 0 0
M  V30 19 C 4.39273 -5.45085 0 0
M  V30 20 C 4.14399 -6.37914 0 0
M  V30 21 C 3.2157 -6.62788 0 0
M  V30 22 C 2.53614 -5.94832 0 0
M  V30 23 C 2.78488 -5.02003 0 0
M  V30 24 O 3.71317 -4.77129 0 0
M  V30 25 O 2.10532 -4.34047 0 0
M  V30 26 C 0.248735 -4.83794 0 0
M  V30 27 O -1.11038 -3.47883 0 0
M  V30 28 C 1.70715e-14 -5.76623 0 0
M  V30 29 C 2.13394e-14 -6.72727 0 0
M  V30 30 C -0.832284 -7.20779 0 0
M  V30 31 C -1.66457 -6.72727 0 0
M  V30 32 C -1.66457 -5.76623 0 0
M  V30 33 C -0.832284 -5.28571 0 0
M  V30 34 C -0.832284 -4.32468 0 0
M  V30 35 C -1.66457 -3.84416 0 0
M  V30 36 C -1.66457 -2.88312 0 0
M  V30 37 C -0.832284 -2.4026 0 0
M  V30 38 C 8.10895e-15 -2.88312 0 0
M  V30 39 C 1.3017e-14 -3.84416 0 0
M  V30 40 C 0.832284 -4.32468 0 0
M  V30 41 C 0.832284 -5.28571 0 0
M  V30 42 C 1.66457 -2.88312 0 0
M  V30 43 C 0.832284 -2.4026 0 0
M  V30 44 C 0.832284 -1.44156 0 0
M  V30 45 C 2.45403e-15 -0.961039 0 0
M  V30 46 C -0.832284 -1.44156 0 0
M  V30 47 C -1.66457 -0.961039 0 0
M  V30 48 C -1.66457 -4.37457e-15 0 0
M  V30 49 C -0.832284 0.480519 0 0
M  V30 50 C 0 -0 0 0
M  V30 51 C 0.961039 6.93529e-15 0 0
M  V30 52 C 0.480519 0.832284 0 0
M  V30 53 O 1.44156 0.832284 0 0
M  V30 54 O -0.832284 1.44156 0 0
M  V30 55 O -2.49685 0.480519 0 0
M  V30 56 C -1.66457 -1.92208 0 0
M  V30 57 C 0.832284 -3.36364 0 0
M  V30 58 C -2.62561 -6.72727 0 0
M  V30 59 C -2.14509 -7.55956 0 0
M  V30 60 O 1.60785 -6.19706 0 0
M  V30 61 O 2.96696 -7.55617 0 0
M  V30 62 O 4.82355 -7.0587 0 0
M  V30 63 C 7.92381 -1.91977 0 0
M  V30 64 O 7.24425 -1.24021 0 0
M  V30 65 O 11.1395 -2.78141 0 0
M  V30 66 O 11.637 -0.924827 0 0
M  V30 67 O 10.2779 0.434288 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 67
M  V30 6 1 4 5
M  V30 7 1 4 66
M  V30 8 1 5 6
M  V30 9 1 5 65
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 63
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 62
M  V30 29 1 21 22
M  V30 30 1 21 61
M  V30 31 1 22 23
M  V30 32 1 22 60
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 33
M  V30 39 1 28 41
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 58
M  V30 45 1 31 59
M  V30 46 1 32 33
M  V30 47 1 33 34
M  V30 48 1 34 39
M  V30 49 2 34 35
M  V30 50 1 35 36
M  V30 51 1 36 37
M  V30 52 1 37 46
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 38 43
M  V30 56 1 38 57
M  V30 57 1 39 40
M  V30 58 1 39 42
M  V30 59 1 40 41
M  V30 60 1 43 44
M  V30 61 1 44 45
M  V30 62 1 45 50
M  V30 63 1 45 46
M  V30 64 1 46 47
M  V30 65 1 46 56
M  V30 66 1 47 48
M  V30 67 1 48 49
M  V30 68 1 48 55
M  V30 69 1 49 50
M  V30 70 1 49 54
M  V30 71 1 50 51
M  V30 72 1 50 52
M  V30 73 1 52 53
M  V30 74 1 63 64
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