CAS号:882664-74-6-瓜子金皂苷己 - [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate-科华智慧

1. 主信息

英文名:	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
中文名:	瓜子金皂苷己
CAS编号:	882664-74-6
化学分子式：	C₅₃H₈₆O₂₃
化学分子量：	1091.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O
来源：	瓜子金
结构类型：	三萜类
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%	512	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)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C53H86O23/c1-22-40(73-43-37(65)31(59)26(58)20-69-43)36(64)39(67)44(70-22)74-41-35(63)33(61)28(19-55)72-46(41)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(57)42(75-45-38(66)34(62)32(60)27(18-54)71-45)50(5,21-56)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1

4.3 InChlKey

VRDCOPNSCZLBLD-JKVIPCSCSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)O)OC9C(C(C(CO9)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]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 76 84 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.932618 -0.249894 0 0
M  V30 2 C 1.61534 0.43283 0 0
M  V30 3 C 1.36545 1.36545 0 0
M  V30 4 C 2.04817 2.04817 0 0
M  V30 5 C 2.98079 1.79828 0 0
M  V30 6 C 3.23068 0.865659 0 0
M  V30 7 O 2.54796 0.182935 0 0
M  V30 8 O 4.1633 0.615765 0 0
M  V30 9 C 4.4132 -0.316853 0 0
M  V30 10 C 3.73047 -0.999577 0 0
M  V30 11 C 3.98037 -1.9322 0 0
M  V30 12 C 4.91298 -2.18209 0 0
M  V30 13 O 5.59571 -1.49937 0 0
M  V30 14 C 5.34581 -0.566747 0 0
M  V30 15 O 6.02854 0.115976 0 0
M  V30 16 C 7.89377 -0.383812 0 0
M  V30 17 O 9.25922 0.981635 0 0
M  V30 18 C 8.14367 -1.31643 0 0
M  V30 19 C 8.14367 -2.28195 0 0
M  V30 20 C 8.97983 -2.76471 0 0
M  V30 21 C 9.81599 -2.28195 0 0
M  V30 22 C 9.81599 -1.31643 0 0
M  V30 23 C 8.97983 -0.833672 0 0
M  V30 24 C 8.97983 0.131846 0 0
M  V30 25 C 9.81599 0.614604 0 0
M  V30 26 C 9.81599 1.58012 0 0
M  V30 27 C 8.97983 2.06288 0 0
M  V30 28 C 8.14367 1.58012 0 0
M  V30 29 C 8.14367 0.614604 0 0
M  V30 30 C 7.30751 0.131846 0 0
M  V30 31 C 7.30751 -0.833672 0 0
M  V30 32 C 6.47134 1.58012 0 0
M  V30 33 C 7.30751 2.06288 0 0
M  V30 34 C 7.30751 3.0284 0 0
M  V30 35 C 8.14367 3.51116 0 0
M  V30 36 C 8.97983 3.0284 0 0
M  V30 37 C 9.81599 3.51116 0 0
M  V30 38 C 9.81599 4.47667 0 0
M  V30 39 C 8.97983 4.95943 0 0
M  V30 40 C 8.14367 4.47667 0 0
M  V30 41 C 7.17815 4.47667 0 0
M  V30 42 C 7.66091 5.31284 0 0
M  V30 43 O 8.14367 6.149 0 0
M  V30 44 O 8.97983 5.92495 0 0
M  V30 45 C 9.81599 6.40771 0 0
M  V30 46 C 9.81599 7.37322 0 0
M  V30 47 C 10.6522 7.85598 0 0
M  V30 48 C 11.4883 7.37322 0 0
M  V30 49 C 11.4883 6.40771 0 0
M  V30 50 O 10.6522 5.92495 0 0
M  V30 51 C 12.3245 5.92495 0 0
M  V30 52 O 13.1606 6.40771 0 0
M  V30 53 O 12.3245 7.85598 0 0
M  V30 54 O 10.6522 8.8215 0 0
M  V30 55 O 8.97983 7.85598 0 0
M  V30 56 O 10.6522 4.95943 0 0
M  V30 57 C 9.81599 2.54564 0 0
M  V30 58 C 7.30751 1.09736 0 0
M  V30 59 C 10.7815 -2.28195 0 0
M  V30 60 C 10.2988 -3.11811 0 0
M  V30 61 C 5.16288 -3.11471 0 0
M  V30 62 O 4.48015 -3.79743 0 0
M  V30 63 O 3.29764 -2.61492 0 0
M  V30 64 O 2.79785 -0.749683 0 0
M  V30 65 O 3.66351 2.481 0 0
M  V30 66 O 1.79828 2.98079 0 0
M  V30 67 O 0.43283 1.61534 0 0
M  V30 68 C -0.249894 0.932618 0 0
M  V30 69 C -1.18251 1.18251 0 0
M  V30 70 C -1.86524 0.499789 0 0
M  V30 71 C -1.61534 -0.43283 0 0
M  V30 72 C -0.682724 -0.682724 0 0
M  V30 73 O 0 0 0 0
M  V30 74 O -2.29807 -1.11555 0 0
M  V30 75 O -2.79785 0.749683 0 0
M  V30 76 O -1.43241 2.11513 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 64
M  V30 17 1 11 12
M  V30 18 1 11 63
M  V30 19 1 12 13
M  V30 20 1 12 61
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 18
M  V30 26 1 18 23
M  V30 27 1 18 31
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 59
M  V30 33 1 21 60
M  V30 34 1 22 23
M  V30 35 1 23 24
M  V30 36 1 24 29
M  V30 37 2 24 25
M  V30 38 1 25 26
M  V30 39 1 26 27
M  V30 40 1 27 36
M  V30 41 1 27 28
M  V30 42 1 28 29
M  V30 43 1 28 33
M  V30 44 1 28 58
M  V30 45 1 29 30
M  V30 46 1 29 32
M  V30 47 1 30 31
M  V30 48 1 33 34
M  V30 49 1 34 35
M  V30 50 1 35 40
M  V30 51 1 35 36
M  V30 52 1 36 37
M  V30 53 1 36 57
M  V30 54 1 37 38
M  V30 55 1 38 39
M  V30 56 1 38 56
M  V30 57 1 39 40
M  V30 58 1 39 44
M  V30 59 1 40 41
M  V30 60 1 40 42
M  V30 61 1 42 43
M  V30 62 1 44 45
M  V30 63 1 45 50
M  V30 64 1 45 46
M  V30 65 1 46 47
M  V30 66 1 46 55
M  V30 67 1 47 48
M  V30 68 1 47 54
M  V30 69 1 48 49
M  V30 70 1 48 53
M  V30 71 1 49 50
M  V30 72 1 49 51
M  V30 73 1 51 52
M  V30 74 1 61 62
M  V30 75 1 67 68
M  V30 76 1 68 73
M  V30 77 1 68 69
M  V30 78 1 69 70
M  V30 79 1 69 76
M  V30 80 1 70 71
M  V30 81 1 70 75
M  V30 82 1 71 72
M  V30 83 1 71 74
M  V30 84 1 72 73
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