CAS号:160896-49-1-凤仙萜四醇苷K - Hosenkoside K-科华智慧

1. 主信息

英文名:	Hosenkoside K
中文名:	凤仙萜四醇苷K
CAS编号:	160896-49-1
化学分子式：	C₅₄H₉₂O₂₅
化学分子量：	1141.3 g/mol
SMILES：	CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO2
来源：	-
结构类型：	-
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	5mg	HPLC≥98%	320	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

(2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-4a,4b,7,10a-tetramethyl-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C54H92O25/c1-23(20-71-46-41(67)37(63)33(59)26(16-55)74-46)25-8-13-54(22-72-25)15-14-52(4)24(45(54)70)6-7-31-50(2)11-10-32(51(3,30(50)9-12-53(31,52)5)21-73-47-42(68)38(64)34(60)27(17-56)75-47)78-49-44(40(66)36(62)29(19-58)77-49)79-48-43(69)39(65)35(61)28(18-57)76-48/h23-49,55-70H,6-22H2,1-5H3/t23-,24+,25-,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52+,53+,54+/m0/s1

4.3 InChlKey

JWINIHBXRZXFKL-SGBJXWCQSA-N

4.4 Canonical SMILES

CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO2

4.5 lsomeric SMILES

C[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]2CC[C@@]3(CC[C@@]4([C@@H]([C@H]3O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@@]6(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO2

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 79 87 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.71237 -0.988636 0 0
M  V30 2 C 1.71237 6.58564e-16 0 0
M  V30 3 C 2.56855 0.494318 0 0
M  V30 4 O 3.42474 1.75617e-15 0 0
M  V30 5 C 4.28092 0.494318 0 0
M  V30 6 C 4.28092 1.48295 0 0
M  V30 7 C 5.13711 1.97727 0 0
M  V30 8 C 5.99329 1.48295 0 0
M  V30 9 C 5.99329 0.494318 0 0
M  V30 10 O 5.13711 2.85378e-15 0 0
M  V30 11 C 6.84947 3.95138e-15 0 0
M  V30 12 O 7.70566 0.494318 0 0
M  V30 13 O 6.84947 1.97727 0 0
M  V30 14 O 5.13711 2.96591 0 0
M  V30 15 O 3.42474 1.97727 0 0
M  V30 16 C 0.856184 0.494318 0 0
M  V30 17 C 0.856184 1.48295 0 0
M  V30 18 C 9.95727e-16 1.97727 0 0
M  V30 19 C -0.856184 1.48295 0 0
M  V30 20 C -0.856184 2.47159 0 0
M  V30 21 C -1.71237 2.96591 0 0
M  V30 22 C -2.56855 2.47159 0 0
M  V30 23 C -2.56855 1.48295 0 0
M  V30 24 C -1.71237 0.988636 0 0
M  V30 25 O -1.71237 -2.19521e-16 0 0
M  V30 26 C -3.42474 0.988636 0 0
M  V30 27 C -4.28092 1.48295 0 0
M  V30 28 C -4.28092 2.47159 0 0
M  V30 29 C -3.42474 2.96591 0 0
M  V30 30 C -3.42474 3.95455 0 0
M  V30 31 C -4.28092 4.44886 0 0
M  V30 32 C -5.13711 3.95455 0 0
M  V30 33 C -5.13711 2.96591 0 0
M  V30 34 C -5.99329 2.47159 0 0
M  V30 35 C -6.84947 2.96591 0 0
M  V30 36 C -6.84947 3.95455 0 0
M  V30 37 C -5.99329 4.44886 0 0
M  V30 38 C -6.48761 5.30505 0 0
M  V30 39 C -5.49897 5.30505 0 0
M  V30 40 O -5.99329 6.16123 0 0
M  V30 41 C -5.49897 7.01742 0 0
M  V30 42 C -4.51033 7.01742 0 0
M  V30 43 C -4.01602 7.8736 0 0
M  V30 44 C -4.51033 8.72978 0 0
M  V30 45 C -5.49897 8.72978 0 0
M  V30 46 O -5.99329 7.8736 0 0
M  V30 47 C -5.99329 9.58597 0 0
M  V30 48 O -6.98193 9.58597 0 0
M  V30 49 O -4.01602 9.58597 0 0
M  V30 50 O -3.02738 7.8736 0 0
M  V30 51 O -4.01602 6.16123 0 0
M  V30 52 O -7.70566 4.44886 0 0
M  V30 53 C -8.56184 3.95455 0 0
M  V30 54 C -8.56184 2.96591 0 0
M  V30 55 C -9.41803 2.47159 0 0
M  V30 56 C -10.2742 2.96591 0 0
M  V30 57 C -10.2742 3.95455 0 0
M  V30 58 O -9.41803 4.44886 0 0
M  V30 59 C -11.1304 4.44886 0 0
M  V30 60 O -11.9866 3.95455 0 0
M  V30 61 O -11.1304 2.47159 0 0
M  V30 62 O -9.41803 1.48295 0 0
M  V30 63 O -7.70566 2.47159 0 0
M  V30 64 C -7.70566 1.48295 0 0
M  V30 65 C -6.84947 0.988636 0 0
M  V30 66 C -6.84947 -1.55979e-30 0 0
M  V30 67 C -7.70566 -0.494318 0 0
M  V30 68 C -8.56184 -1.53665e-15 0 0
M  V30 69 O -8.56184 0.988636 0 0
M  V30 70 C -9.41803 -0.494318 0 0
M  V30 71 O -10.2742 -3.0733e-15 0 0
M  V30 72 O -7.70566 -1.48295 0 0
M  V30 73 O -5.99329 -0.494318 0 0
M  V30 74 O -5.99329 1.48295 0 0
M  V30 75 C -5.13711 1.97727 0 0
M  V30 76 C -1.71237 3.95455 0 0
M  V30 77 C -2.56855 3.46023 0 0
M  V30 78 C -0.856184 0.494318 0 0
M  V30 79 O -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 16
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 6 15
M  V30 10 1 7 8
M  V30 11 1 7 14
M  V30 12 1 8 9
M  V30 13 1 8 13
M  V30 14 1 9 10
M  V30 15 1 9 11
M  V30 16 1 11 12
M  V30 17 1 16 79
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 19
M  V30 21 1 19 24
M  V30 22 1 19 20
M  V30 23 1 19 78
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 22 29
M  V30 27 1 22 23
M  V30 28 1 22 77
M  V30 29 1 23 24
M  V30 30 1 23 26
M  V30 31 1 24 25
M  V30 32 1 26 27
M  V30 33 1 27 28
M  V30 34 1 28 33
M  V30 35 1 28 29
M  V30 36 1 29 30
M  V30 37 1 29 76
M  V30 38 1 30 31
M  V30 39 1 31 32
M  V30 40 1 32 37
M  V30 41 1 32 33
M  V30 42 1 33 34
M  V30 43 1 33 75
M  V30 44 1 34 35
M  V30 45 1 35 36
M  V30 46 1 36 37
M  V30 47 1 36 52
M  V30 48 1 37 38
M  V30 49 1 37 39
M  V30 50 1 39 40
M  V30 51 1 40 41
M  V30 52 1 41 46
M  V30 53 1 41 42
M  V30 54 1 42 43
M  V30 55 1 42 51
M  V30 56 1 43 44
M  V30 57 1 43 50
M  V30 58 1 44 45
M  V30 59 1 44 49
M  V30 60 1 45 46
M  V30 61 1 45 47
M  V30 62 1 47 48
M  V30 63 1 52 53
M  V30 64 1 53 58
M  V30 65 1 53 54
M  V30 66 1 54 55
M  V30 67 1 54 63
M  V30 68 1 55 56
M  V30 69 1 55 62
M  V30 70 1 56 57
M  V30 71 1 56 61
M  V30 72 1 57 58
M  V30 73 1 57 59
M  V30 74 1 59 60
M  V30 75 1 63 64
M  V30 76 1 64 69
M  V30 77 1 64 65
M  V30 78 1 65 66
M  V30 79 1 65 74
M  V30 80 1 66 67
M  V30 81 1 66 73
M  V30 82 1 67 68
M  V30 83 1 67 72
M  V30 84 1 68 69
M  V30 85 1 68 70
M  V30 86 1 70 71
M  V30 87 1 78 79
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