CAS号:55916-51-3-重楼皂苷VI - (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
中文名:	重楼皂苷VI
CAS编号:	55916-51-3
化学分子式：	C₃₉H₆₂O₁₃
化学分子量：	738.9 g/mol
SMILES：	CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1
来源：	延龄草
结构类型：	甾体皂苷及其苷元类
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	550	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-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1

4.3 InChlKey

WHWWQGPCTUQCMN-JDDKMXSSSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 52 59 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -8.84296 2.54178 0 0
M  V30 2 C -7.86481 2.33387 0 0
M  V30 3 C -7.55579 1.38281 0 0
M  V30 4 C -6.57765 1.1749 0 0
M  V30 5 C -5.90852 1.91804 0 0
M  V30 6 C -5.50178 1.0045 0 0
M  V30 7 C -4.50726 1.10903 0 0
M  V30 8 C -4.29935 2.08718 0 0
M  V30 9 O -5.16537 2.58718 0 0
M  V30 10 C -3.30482 2.1917 0 0
M  V30 11 C -2.89809 1.27816 0 0
M  V30 12 C -3.64123 0.609027 0 0
M  V30 13 C -3.43332 -0.36912 0 0
M  V30 14 C -2.48226 -0.678137 0 0
M  V30 15 C -1.73912 -0.00900657 0 0
M  V30 16 C -1.94703 0.969141 0 0
M  V30 17 C -1.20389 1.63827 0 0
M  V30 18 C -0.25283 1.32925 0 0
M  V30 19 C -0.044918 0.351107 0 0
M  V30 20 C -0.788063 -0.318024 0 0
M  V30 21 C -0.580151 -1.29617 0 0
M  V30 22 C 0.370905 -1.60519 0 0
M  V30 23 C 1.11405 -0.936058 0 0
M  V30 24 C 0.906139 0.04209 0 0
M  V30 25 O 2.06511 -1.24507 0 0
M  V30 26 C 2.80825 -0.575944 0 0
M  V30 27 C 3.75931 -0.884961 0 0
M  V30 28 C 4.50245 -0.21583 0 0
M  V30 29 C 4.29454 0.762317 0 0
M  V30 30 C 3.34348 1.07133 0 0
M  V30 31 O 2.60034 0.402204 0 0
M  V30 32 C 3.13557 2.04948 0 0
M  V30 33 O 3.87872 2.71861 0 0
M  V30 34 O 5.03769 1.43145 0 0
M  V30 35 O 5.45351 -0.524847 0 0
M  V30 36 O 3.96722 -1.86311 0 0
M  V30 37 C 4.91828 -2.17213 0 0
M  V30 38 C 5.12619 -3.15027 0 0
M  V30 39 C 6.07724 -3.45929 0 0
M  V30 40 C 6.82039 -2.79016 0 0
M  V30 41 C 6.61248 -1.81201 0 0
M  V30 42 O 5.66142 -1.50299 0 0
M  V30 43 C 7.35562 -1.14288 0 0
M  V30 44 O 7.77145 -3.09918 0 0
M  V30 45 O 6.28516 -4.43744 0 0
M  V30 46 O 4.38304 -3.8194 0 0
M  V30 47 C -1.53121 -0.987154 0 0
M  V30 48 C -4.04797 -0.304518 0 0
M  V30 49 O -4.71517 0.13088 0 0
M  V30 50 C -6.00178 0.138474 0 0
M  V30 51 O -6.21753 2.8691 0 0
M  V30 52 C -7.19568 3.07701 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 52
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 51
M  V30 9 1 6 7
M  V30 10 1 6 50
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 7 49
M  V30 14 1 8 9
M  V30 15 1 8 10
M  V30 16 1 10 11
M  V30 17 1 11 16
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 12 48
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 20
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 19 24
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 47
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 1 25 26
M  V30 37 1 26 31
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 36
M  V30 41 1 28 29
M  V30 42 1 28 35
M  V30 43 1 29 30
M  V30 44 1 29 34
M  V30 45 1 30 31
M  V30 46 1 30 32
M  V30 47 1 32 33
M  V30 48 1 36 37
M  V30 49 1 37 42
M  V30 50 1 37 38
M  V30 51 1 38 39
M  V30 52 1 38 46
M  V30 53 1 39 40
M  V30 54 1 39 45
M  V30 55 1 40 41
M  V30 56 1 40 44
M  V30 57 1 41 42
M  V30 58 1 41 43
M  V30 59 1 51 52
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