CAS号:94987-08-3-绞股蓝皂苷XLIX - Gypenoside XLIX-科华智慧

1. 主信息

英文名:	Gypenoside XLIX
中文名:	绞股蓝皂苷XLIX
CAS编号:	94987-08-3
化学分子式：	C₅₂H₈₆O₂₁
化学分子量：	1047.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O
来源：	长梗绞股蓝
结构类型：	三萜类
其它名称或标识：	3-((O-6-deoxymannopyranosyl-1-2-O-(xylopyranosyl-1-3)arabinopyranosyl)oxy)-21-glucopyranosyloxy-20-hydroxydammar-24-en-19-al gypenoside XLIX

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	10mg	HPLC≥98%	480	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	480	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

4.2 InChl

InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1

4.3 InChlKey

AFEVCSJFNQWWDF-AZFNEDKCSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C(CCC=C(C)C)(COC7C(C(C(C(O7)CO)O)O)O)O)C=O)O)OC8C(C(C(CO8)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](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)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 80 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.31686 0.318594 0 0
M  V30 2 C 2.10895 1.29674 0 0
M  V30 3 C 2.8521 1.96587 0 0
M  V30 4 C 2.64418 2.94402 0 0
M  V30 5 C 1.69313 3.25304 0 0
M  V30 6 C 0.949983 2.58391 0 0
M  V30 7 O 1.15789 1.60576 0 0
M  V30 8 O -0.00107381 2.89292 0 0
M  V30 9 C -0.208985 3.87107 0 0
M  V30 10 C 0.534159 4.5402 0 0
M  V30 11 C 0.326248 5.51835 0 0
M  V30 12 C -0.624809 5.82737 0 0
M  V30 13 O -1.36795 5.15824 0 0
M  V30 14 C -1.16004 4.18009 0 0
M  V30 15 O -1.90319 3.51096 0 0
M  V30 16 C -1.69528 2.53281 0 0
M  V30 17 C -2.43842 1.86368 0 0
M  V30 18 C -2.23051 0.885531 0 0
M  V30 19 C -1.27945 0.576514 0 0
M  V30 20 C -1.07154 -0.401633 0 0
M  V30 21 C -1.81468 -1.07076 0 0
M  V30 22 C -1.60677 -2.04891 0 0
M  V30 23 C -0.655717 -2.35793 0 0
M  V30 24 C -0.24898 -3.27147 0 0
M  V30 25 C 0.745542 -3.16695 0 0
M  V30 26 C 0.953454 -2.1888 0 0
M  V30 27 C 0.0874281 -1.6888 0 0
M  V30 28 C -0.120484 -0.71065 0 0
M  V30 29 C 0.622661 -0.0415198 0 0
M  V30 30 C 0.41475 0.936628 0 0
M  V30 31 C -0.536307 1.24564 0 0
M  V30 32 C -0.744219 2.22379 0 0
M  V30 33 C -0.435202 3.17485 0 0
M  V30 34 C 0.233929 2.4317 0 0
M  V30 35 C 0.830573 -1.01967 0 0
M  V30 36 C 0.494165 -0.775253 0 0
M  V30 37 C -0.74898 -4.1375 0 0
M  V30 38 C 0.117045 -4.6375 0 0
M  V30 39 C 0.983071 -4.1375 0 0
M  V30 40 C 0.983071 -3.1375 0 0
M  V30 41 C 1.8491 -2.6375 0 0
M  V30 42 C 1.8491 -1.6375 0 0
M  V30 43 C 2.71512 -3.1375 0 0
M  V30 44 C -1.24898 -5.00352 0 0
M  V30 45 O -2.24898 -5.00352 0 0
M  V30 46 C -2.74898 -5.86955 0 0
M  V30 47 C -3.74898 -5.86955 0 0
M  V30 48 C -4.24898 -6.73558 0 0
M  V30 49 C -3.74898 -7.6016 0 0
M  V30 50 C -2.74898 -7.6016 0 0
M  V30 51 O -2.24898 -6.73558 0 0
M  V30 52 C -2.24898 -8.46763 0 0
M  V30 53 O -2.74898 -9.33365 0 0
M  V30 54 O -4.24898 -8.46763 0 0
M  V30 55 O -5.24898 -6.73558 0 0
M  V30 56 O -4.24898 -5.00352 0 0
M  V30 57 O -1.61501 -3.6375 0 0
M  V30 58 C 1 -0 0 0
M  V30 59 O 0 -0 0 0
M  V30 60 O 1.06939 6.18748 0 0
M  V30 61 O 1.48522 4.23118 0 0
M  V30 62 C 2.22836 4.90031 0 0
M  V30 63 C 3.17942 4.5913 0 0
M  V30 64 C 3.92256 5.26043 0 0
M  V30 65 C 3.71465 6.23858 0 0
M  V30 66 C 2.76359 6.54759 0 0
M  V30 67 O 2.02045 5.87846 0 0
M  V30 68 O 4.4578 6.90771 0 0
M  V30 69 O 4.87362 4.95141 0 0
M  V30 70 O 3.38733 3.61315 0 0
M  V30 71 O 1.48522 4.23118 0 0
M  V30 72 O 3.38733 3.61315 0 0
M  V30 73 O 3.80315 1.65686 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 61
M  V30 17 1 11 12
M  V30 18 1 11 60
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 32
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 31
M  V30 28 1 19 20
M  V30 29 1 19 58
M  V30 30 1 20 28
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 23 27
M  V30 35 1 23 24
M  V30 36 1 24 25
M  V30 37 1 24 37
M  V30 38 1 25 26
M  V30 39 1 26 27
M  V30 40 1 27 28
M  V30 41 1 27 36
M  V30 42 1 28 29
M  V30 43 1 28 35
M  V30 44 1 29 30
M  V30 45 1 30 31
M  V30 46 1 31 32
M  V30 47 1 32 33
M  V30 48 1 32 34
M  V30 49 1 37 38
M  V30 50 1 37 44
M  V30 51 1 37 57
M  V30 52 1 38 39
M  V30 53 1 39 40
M  V30 54 2 40 41
M  V30 55 1 41 42
M  V30 56 1 41 43
M  V30 57 1 44 45
M  V30 58 1 45 46
M  V30 59 1 46 51
M  V30 60 1 46 47
M  V30 61 1 47 48
M  V30 62 1 47 56
M  V30 63 1 48 49
M  V30 64 1 48 55
M  V30 65 1 49 50
M  V30 66 1 49 54
M  V30 67 1 50 51
M  V30 68 1 50 52
M  V30 69 1 52 53
M  V30 70 2 58 59
M  V30 71 1 61 62
M  V30 72 1 62 67
M  V30 73 1 62 63
M  V30 74 1 63 64
M  V30 75 1 63 70
M  V30 76 1 64 65
M  V30 77 1 64 69
M  V30 78 1 65 66
M  V30 79 1 65 68
M  V30 80 1 66 67
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
喙果绞股蓝	Rostratefruit Gynostemma	Gynostemma yixingense
绞股蓝	Gynostemmae Pentaphylli Herba	-

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型