CAS号:125265-68-1-积雪草苷B - Asiaticoside B-科华智慧

1. 主信息

英文名:	Asiaticoside B
中文名:	积雪草苷B
CAS编号:	125265-68-1
化学分子式：	C₄₈H₇₈O₂₀
化学分子量：	975.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CC(C(C(C8C(CC7(C6(CC5)C)C)O)(C)CO)O)O)C)(C)C)O)O)O)CO)O)O)O
来源：	积雪草
结构类型：	三萜类
其它名称或标识：	asiaticoside 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%	810	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,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-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/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,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

NNWMHSNRRWMMBI-PJISEHJASA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CC(C(C(C8C(CC7(C6(CC5)C)C)O)(C)CO)O)O)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(C[C@H]([C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)CO)O)O)C)O)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 68 75 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.59294 5.22525 0 0
M  V30 2 C 8.27285 4.54534 0 0
M  V30 3 C 9.20162 4.7942 0 0
M  V30 4 C 9.88154 4.11429 0 0
M  V30 5 C 9.63267 3.18551 0 0
M  V30 6 C 8.7039 2.93665 0 0
M  V30 7 O 8.02399 3.61656 0 0
M  V30 8 O 8.45503 2.00788 0 0
M  V30 9 C 7.52626 1.75901 0 0
M  V30 10 C 6.84635 2.43892 0 0
M  V30 11 O 5.91757 2.19006 0 0
M  V30 12 C 5.66871 1.26128 0 0
M  V30 13 C 6.34862 0.581372 0 0
M  V30 14 C 7.27739 0.830236 0 0
M  V30 15 O 7.9573 0.150326 0 0
M  V30 16 O 6.09975 -0.347403 0 0
M  V30 17 O 4.73993 1.01242 0 0
M  V30 18 C 4.49107 0.0836427 0 0
M  V30 19 C 3.56229 -0.165222 0 0
M  V30 20 C 3.31343 -1.094 0 0
M  V30 21 C 2.38465 -1.34286 0 0
M  V30 22 C 1.70474 -0.662951 0 0
M  V30 23 C 1.95361 0.265824 0 0
M  V30 24 O 2.88238 0.514689 0 0
M  V30 25 O 1.2737 0.945735 0 0
M  V30 26 C -0.583852 0.448006 0 0
M  V30 27 O -1.94367 1.80783 0 0
M  V30 28 C -0.832717 -0.480769 0 0
M  V30 29 C -0.832717 -1.44231 0 0
M  V30 30 C -1.66543 -1.92308 0 0
M  V30 31 C -2.49815 -1.44231 0 0
M  V30 32 C -2.49815 -0.480769 0 0
M  V30 33 C -1.66543 4.80385e-15 0 0
M  V30 34 C -1.66543 0.961538 0 0
M  V30 35 C -2.49815 1.44231 0 0
M  V30 36 C -2.49815 2.40385 0 0
M  V30 37 C -1.66543 2.88462 0 0
M  V30 38 C -1.66543 3.84615 0 0
M  V30 39 C -2.49815 4.32692 0 0
M  V30 40 C -2.49815 5.28846 0 0
M  V30 41 C -1.66543 5.76923 0 0
M  V30 42 C -0.832717 5.28846 0 0
M  V30 43 C -0.832717 4.32692 0 0
M  V30 44 C 5.33761e-15 3.84615 0 0
M  V30 45 C 4.9106e-15 2.88462 0 0
M  V30 46 C -0.832717 2.40385 0 0
M  V30 47 C -0.832717 1.44231 0 0
M  V30 48 C 1.70804e-15 0.961538 0 0
M  V30 49 C 0 -0 0 0
M  V30 50 C 0.832717 2.40385 0 0
M  V30 51 C 2.13504e-15 1.92308 0 0
M  V30 52 O 0.832717 4.32692 0 0
M  V30 53 C 0.128822 5.28846 0 0
M  V30 54 C -0.351948 6.12118 0 0
M  V30 55 O 0.609591 6.12118 0 0
M  V30 56 O -1.66543 6.73077 0 0
M  V30 57 O -3.33087 5.76923 0 0
M  V30 58 C -2.49815 3.36538 0 0
M  V30 59 C -3.45969 -1.44231 0 0
M  V30 60 C -2.97892 -2.27502 0 0
M  V30 61 O 0.775968 -0.911815 0 0
M  V30 62 O 2.13579 -2.27164 0 0
M  V30 63 O 3.99334 -1.77391 0 0
M  V30 64 C 7.09521 3.3677 0 0
M  V30 65 O 6.4153 4.04761 0 0
M  V30 66 O 10.3126 2.5056 0 0
M  V30 67 O 10.8103 4.36315 0 0
M  V30 68 O 9.45049 5.72297 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 68
M  V30 6 1 4 5
M  V30 7 1 4 67
M  V30 8 1 5 6
M  V30 9 1 5 66
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 64
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 63
M  V30 29 1 21 22
M  V30 30 1 21 62
M  V30 31 1 22 23
M  V30 32 1 22 61
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 49
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 59
M  V30 45 1 31 60
M  V30 46 1 32 33
M  V30 47 1 33 34
M  V30 48 1 34 47
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 43
M  V30 55 1 38 39
M  V30 56 1 38 58
M  V30 57 1 39 40
M  V30 58 1 40 41
M  V30 59 1 40 57
M  V30 60 1 41 42
M  V30 61 1 41 56
M  V30 62 1 42 43
M  V30 63 1 42 53
M  V30 64 1 42 54
M  V30 65 1 43 44
M  V30 66 1 44 45
M  V30 67 1 44 52
M  V30 68 1 45 46
M  V30 69 1 46 47
M  V30 70 1 46 51
M  V30 71 1 47 48
M  V30 72 1 47 50
M  V30 73 1 48 49
M  V30 74 1 54 55
M  V30 75 1 64 65
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
海藻	seaweed	Sargassum
积雪草	Asiatic Pennywort Herb	herba centellae

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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