CAS号:193605-07-1-蒺藜皂苷K - Terrestrosin K-科华智慧

1. 主信息

英文名:	Terrestrosin K
中文名:	蒺藜皂苷K
CAS编号:	193605-07-1
化学分子式：	C₅₁H₈₂O₂₄
化学分子量：	1079.2 g/mol
SMILES：	CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
来源：	蒺藜
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	10mg	HPLC≥98.5%	2240	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,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-10-one

4.2 InChl

InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1

4.3 InChlKey

TVRRDUXJKROMDX-CXLJPAHDSA-N

4.4 Canonical SMILES

CC1=C(OC2C1C3(C(C2)C4CCC5CC(CCC5(C4CC3=O)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O

4.5 lsomeric SMILES

CC1=C(O[C@@H]2[C@H]1[C@@]3([C@@H](C2)[C@@H]4CC[C@H]5C[C@H](CC[C@@]5([C@H]4CC3=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)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)CO)O)O)O)O)O)C)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 75 83 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.43846 -6.30972 0 0
M  V30 2 C -0.438459 -6.30972 0 0
M  V30 3 C 0.149326 -7.11874 0 0
M  V30 4 O 1.10038 -6.80972 0 0
M  V30 5 C 1.10038 -5.80972 0 0
M  V30 6 C 0.149326 -5.50071 0 0
M  V30 7 C 0.149326 -4.50071 0 0
M  V30 8 C 1.10038 -4.19169 0 0
M  V30 9 C 1.68817 -5.00071 0 0
M  V30 10 C 1.30829 -3.21354 0 0
M  V30 11 C 2.25935 -2.90453 0 0
M  V30 12 C 2.46726 -1.92638 0 0
M  V30 13 C 1.72412 -1.25725 0 0
M  V30 14 C 1.93203 -0.279101 0 0
M  V30 15 C 1.18888 0.39003 0 0
M  V30 16 C 0.237828 0.081013 0 0
M  V30 17 C 0.0299166 -0.897135 0 0
M  V30 18 C 0.773061 -1.56627 0 0
M  V30 19 C 0.56515 -2.54441 0 0
M  V30 20 C -0.385907 -2.85343 0 0
M  V30 21 C -0.593818 -3.83158 0 0
M  V30 22 O -1.54487 -4.14059 0 0
M  V30 23 C -0.177995 -1.87528 0 0
M  V30 24 O 1.3968 1.36818 0 0
M  V30 25 C 0.653652 2.03731 0 0
M  V30 26 C 0.861563 3.01546 0 0
M  V30 27 C 0.118419 3.68459 0 0
M  V30 28 C -0.832638 3.37557 0 0
M  V30 29 C -1.04055 2.39742 0 0
M  V30 30 O -0.297405 1.72829 0 0
M  V30 31 C -1.99161 2.0884 0 0
M  V30 32 O -2.73475 2.75754 0 0
M  V30 33 O -1.57578 4.0447 0 0
M  V30 34 C -1.36787 5.02285 0 0
M  V30 35 C -0.416815 5.33186 0 0
M  V30 36 C -0.208903 6.31001 0 0
M  V30 37 C -0.952048 6.97914 0 0
M  V30 38 C -1.9031 6.67013 0 0
M  V30 39 O -2.11102 5.69198 0 0
M  V30 40 C -2.64625 7.33926 0 0
M  V30 41 O -2.43834 8.3174 0 0
M  V30 42 O -0.744136 7.95729 0 0
M  V30 43 O 0.742154 6.61903 0 0
M  V30 44 O 0.32633 4.66273 0 0
M  V30 45 C 1.27739 4.97175 0 0
M  V30 46 C 2.02053 4.30262 0 0
M  V30 47 C 2.97159 4.61164 0 0
M  V30 48 C 3.1795 5.58978 0 0
M  V30 49 C 2.43635 6.25892 0 0
M  V30 50 O 1.4853 5.9499 0 0
M  V30 51 C 2.64427 7.23706 0 0
M  V30 52 O 1.90112 7.90619 0 0
M  V30 53 O 4.13056 5.8988 0 0
M  V30 54 O 3.71473 3.94251 0 0
M  V30 55 O 1.81262 3.32447 0 0
M  V30 56 O 0.32633 4.66273 0 0
M  V30 57 O 1.81262 3.32447 0 0
M  V30 58 C -0.845196 -4.39618 0 0
M  V30 59 C -0.159691 -8.0698 0 0
M  V30 60 C -1.13784 -8.27771 0 0
M  V30 61 C -1.80697 -7.53457 0 0
M  V30 62 C -2.78512 -7.74248 0 0
M  V30 63 C -1.49795 -6.58351 0 0
M  V30 64 O -2.16708 -5.84036 0 0
M  V30 65 C -1.85807 -4.88931 0 0
M  V30 66 C -0.879918 -4.6814 0 0
M  V30 67 C -0.570901 -3.73034 0 0
M  V30 68 C -1.24003 -2.98719 0 0
M  V30 69 C -2.21818 -3.19511 0 0
M  V30 70 O -2.5272 -4.14616 0 0
M  V30 71 C -2.88731 -2.45196 0 0
M  V30 72 O -2.57829 -1.5009 0 0
M  V30 73 O -0.931014 -2.03614 0 0
M  V30 74 O 0.407247 -3.52243 0 0
M  V30 75 O -0.210787 -5.42454 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 3 59
M  V30 6 1 4 5
M  V30 7 1 5 9
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 7 21
M  V30 11 1 7 8
M  V30 12 1 7 58
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 19
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 18
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 15 24
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 23
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 24 25
M  V30 32 1 25 30
M  V30 33 1 25 26
M  V30 34 1 26 27
M  V30 35 1 26 57
M  V30 36 1 27 28
M  V30 37 1 27 56
M  V30 38 1 28 29
M  V30 39 1 28 33
M  V30 40 1 29 30
M  V30 41 1 29 31
M  V30 42 1 31 32
M  V30 43 1 33 34
M  V30 44 1 34 39
M  V30 45 1 34 35
M  V30 46 1 35 36
M  V30 47 1 35 44
M  V30 48 1 36 37
M  V30 49 1 36 43
M  V30 50 1 37 38
M  V30 51 1 37 42
M  V30 52 1 38 39
M  V30 53 1 38 40
M  V30 54 1 40 41
M  V30 55 1 44 45
M  V30 56 1 45 50
M  V30 57 1 45 46
M  V30 58 1 46 47
M  V30 59 1 46 55
M  V30 60 1 47 48
M  V30 61 1 47 54
M  V30 62 1 48 49
M  V30 63 1 48 53
M  V30 64 1 49 50
M  V30 65 1 49 51
M  V30 66 1 51 52
M  V30 67 1 59 60
M  V30 68 1 60 61
M  V30 69 1 61 62
M  V30 70 1 61 63
M  V30 71 1 63 64
M  V30 72 1 64 65
M  V30 73 1 65 70
M  V30 74 1 65 66
M  V30 75 1 66 67
M  V30 76 1 66 75
M  V30 77 1 67 68
M  V30 78 1 67 74
M  V30 79 1 68 69
M  V30 80 1 68 73
M  V30 81 1 69 70
M  V30 82 1 69 71
M  V30 83 1 71 72
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