CAS号:179464-23-4-蒺藜皂苷D - Terrestrosin D-科华智慧

1. 主信息

英文名:	Terrestrosin D
中文名:	蒺藜皂苷D
CAS编号:	179464-23-4
化学分子式：	C₅₀H₈₀O₂₃
化学分子量：	1049.2 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
来源：	蒺藜
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	terrestrosin D

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%	640	点击购买	-20℃	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

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

4.2 InChl

InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1

4.3 InChlKey

IXUNZKARBRITGN-WDJYAXNWSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 73 82 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -10.6972 0.0798195 0 0
M  V30 2 C -9.71907 -0.128092 0 0
M  V30 3 C -9.41005 -1.07915 0 0
M  V30 4 C -8.4319 -1.28706 0 0
M  V30 5 C -7.76277 -0.543916 0 0
M  V30 6 C -7.35603 -1.45746 0 0
M  V30 7 C -6.36151 -1.35293 0 0
M  V30 8 C -6.1536 -0.374785 0 0
M  V30 9 O -7.01963 0.125215 0 0
M  V30 10 C -5.15908 -0.270257 0 0
M  V30 11 C -4.75234 -1.1838 0 0
M  V30 12 C -5.49549 -1.85293 0 0
M  V30 13 C -5.28757 -2.83108 0 0
M  V30 14 O -6.03072 -3.50021 0 0
M  V30 15 C -4.33652 -3.1401 0 0
M  V30 16 C -3.59337 -2.47097 0 0
M  V30 17 C -3.80129 -1.49282 0 0
M  V30 18 C -3.05814 -0.823688 0 0
M  V30 19 C -2.10708 -1.13271 0 0
M  V30 20 C -1.89917 -2.11085 0 0
M  V30 21 C -2.64232 -2.77998 0 0
M  V30 22 C -2.43441 -3.75813 0 0
M  V30 23 C -1.48335 -4.06715 0 0
M  V30 24 C -0.740204 -3.39802 0 0
M  V30 25 C -0.948116 -2.41987 0 0
M  V30 26 O 0.210853 -3.70703 0 0
M  V30 27 C 0.953997 -3.0379 0 0
M  V30 28 C 1.90505 -3.34692 0 0
M  V30 29 C 2.6482 -2.67779 0 0
M  V30 30 C 2.44029 -1.69964 0 0
M  V30 31 C 1.48923 -1.39063 0 0
M  V30 32 O 0.746086 -2.05976 0 0
M  V30 33 C 1.28132 -0.412478 0 0
M  V30 34 O 2.02446 0.256652 0 0
M  V30 35 O 3.18343 -1.03051 0 0
M  V30 36 C 2.97552 -0.0523645 0 0
M  V30 37 C 3.71867 0.616766 0 0
M  V30 38 C 3.51075 1.59491 0 0
M  V30 39 C 2.5597 1.90393 0 0
M  V30 40 C 1.81655 1.2348 0 0
M  V30 41 O 2.02446 0.256652 0 0
M  V30 42 C 0.865495 1.54382 0 0
M  V30 43 O 0.657584 2.52196 0 0
M  V30 44 O 2.35179 2.88208 0 0
M  V30 45 O 4.2539 2.26404 0 0
M  V30 46 C 4.04599 3.24219 0 0
M  V30 47 C 4.78913 3.91132 0 0
M  V30 48 C 4.58122 4.88947 0 0
M  V30 49 C 3.63016 5.19849 0 0
M  V30 50 C 2.88702 4.52936 0 0
M  V30 51 O 3.09493 3.55121 0 0
M  V30 52 O 3.42225 6.17663 0 0
M  V30 53 O 5.32436 5.5586 0 0
M  V30 54 O 5.74019 3.60231 0 0
M  V30 55 O 4.66972 0.307749 0 0
M  V30 56 C 5.41287 0.97688 0 0
M  V30 57 C 6.36392 0.667863 0 0
M  V30 58 C 7.10707 1.33699 0 0
M  V30 59 C 6.89916 2.31514 0 0
M  V30 60 C 5.9481 2.62416 0 0
M  V30 61 O 5.20495 1.95503 0 0
M  V30 62 C 5.74019 3.60231 0 0
M  V30 63 O 6.48333 4.27144 0 0
M  V30 64 O 7.6423 2.98427 0 0
M  V30 65 O 8.05812 1.02798 0 0
M  V30 66 O 6.57183 -0.310285 0 0
M  V30 67 O 3.59926 -2.98681 0 0
M  V30 68 O 2.11297 -4.32507 0 0
M  V30 69 C -3.38546 -3.44911 0 0
M  V30 70 C -5.90222 -2.76648 0 0
M  V30 71 C -7.85603 -2.32349 0 0
M  V30 72 O -8.07179 0.407141 0 0
M  V30 73 C -9.04994 0.615053 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 73
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 72
M  V30 9 1 6 7
M  V30 10 1 6 71
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 17
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 70
M  V30 20 2 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 1 16 21
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 20 25
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 69
M  V30 32 1 22 23
M  V30 33 1 23 24
M  V30 34 1 24 25
M  V30 35 1 24 26
M  V30 36 1 26 27
M  V30 37 1 27 32
M  V30 38 1 27 28
M  V30 39 1 28 29
M  V30 40 1 28 68
M  V30 41 1 29 30
M  V30 42 1 29 67
M  V30 43 1 30 31
M  V30 44 1 30 35
M  V30 45 1 31 32
M  V30 46 1 31 33
M  V30 47 1 33 34
M  V30 48 1 35 36
M  V30 49 1 36 41
M  V30 50 1 36 37
M  V30 51 1 37 38
M  V30 52 1 37 55
M  V30 53 1 38 39
M  V30 54 1 38 45
M  V30 55 1 39 40
M  V30 56 1 39 44
M  V30 57 1 40 41
M  V30 58 1 40 42
M  V30 59 1 42 43
M  V30 60 1 45 46
M  V30 61 1 46 51
M  V30 62 1 46 47
M  V30 63 1 47 48
M  V30 64 1 47 54
M  V30 65 1 48 49
M  V30 66 1 48 53
M  V30 67 1 49 50
M  V30 68 1 49 52
M  V30 69 1 50 51
M  V30 70 1 55 56
M  V30 71 1 56 61
M  V30 72 1 56 57
M  V30 73 1 57 58
M  V30 74 1 57 66
M  V30 75 1 58 59
M  V30 76 1 58 65
M  V30 77 1 59 60
M  V30 78 1 59 64
M  V30 79 1 60 61
M  V30 80 1 60 62
M  V30 81 1 62 63
M  V30 82 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
刺蒺藜	Puncturevine Caltrap	Tribulus terrestris

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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