CAS号:60451-47-0-红毛七皂苷F - Cauloside F-科华智慧

1. 主信息

英文名:	Cauloside F
中文名:	红毛七皂苷F
CAS编号:	60451-47-0
化学分子式：	C₅₉H₉₆O₂₇
化学分子量：	1237.4 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)O)O)O)O)O)O
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%	1280	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)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C59H96O27/c1-24-34(63)39(68)43(72)48(80-24)78-21-29-37(66)41(70)44(73)49(82-29)79-22-30-38(67)42(71)46(75)51(83-30)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-61)31(55)10-13-58(32,7)57(25,6)15-17-59)84-52-47(35(64)27(62)20-77-52)85-50-45(74)40(69)36(65)28(19-60)81-50/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/m0/s1

4.3 InChlKey

KWXBKEINOHVSGJ-FBCAOFFQSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)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 86 95 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -16.6091 2.72824 0 0
M  V30 2 C -15.9236 3.4137 0 0
M  V30 3 C -16.1745 4.35006 0 0
M  V30 4 C -15.489 5.03552 0 0
M  V30 5 C -14.5527 4.78462 0 0
M  V30 6 C -14.3018 3.84827 0 0
M  V30 7 O -14.9873 3.1628 0 0
M  V30 8 O -13.3654 3.59737 0 0
M  V30 9 C -13.1145 2.66101 0 0
M  V30 10 C -12.1782 2.41012 0 0
M  V30 11 C -11.4927 3.09558 0 0
M  V30 12 C -10.5564 2.84468 0 0
M  V30 13 C -10.3055 1.90832 0 0
M  V30 14 C -10.9909 1.22286 0 0
M  V30 15 O -11.9273 1.47376 0 0
M  V30 16 O -10.74 0.286507 0 0
M  V30 17 C -11.4255 -0.398953 0 0
M  V30 18 C -11.1746 -1.33531 0 0
M  V30 19 C -11.8601 -2.02077 0 0
M  V30 20 C -11.6092 -2.95713 0 0
M  V30 21 C -10.6728 -3.20802 0 0
M  V30 22 C -9.98735 -2.52256 0 0
M  V30 23 O -10.2382 -1.58621 0 0
M  V30 24 O -9.05099 -2.77346 0 0
M  V30 25 C -8.5492 -4.64617 0 0
M  V30 26 O -6.67648 -5.14796 0 0
M  V30 27 C -9.23466 -5.33163 0 0
M  V30 28 C -10.0742 -5.81633 0 0
M  V30 29 C -10.0742 -6.78571 0 0
M  V30 30 C -9.23466 -7.27041 0 0
M  V30 31 C -8.39514 -6.78571 0 0
M  V30 32 C -8.39514 -5.81633 0 0
M  V30 33 C -7.55563 -5.33163 0 0
M  V30 34 C -6.71612 -5.81633 0 0
M  V30 35 C -5.8766 -5.33163 0 0
M  V30 36 C -5.8766 -4.36224 0 0
M  V30 37 C -5.03709 -3.87755 0 0
M  V30 38 C -4.19757 -4.36224 0 0
M  V30 39 C -3.35806 -3.87755 0 0
M  V30 40 C -3.35806 -2.90816 0 0
M  V30 41 C -4.19757 -2.42347 0 0
M  V30 42 C -5.03709 -2.90816 0 0
M  V30 43 C -5.8766 -2.42347 0 0
M  V30 44 C -6.71612 -2.90816 0 0
M  V30 45 C -6.71612 -3.87755 0 0
M  V30 46 C -7.55563 -4.36224 0 0
M  V30 47 C -8.39514 -3.87755 0 0
M  V30 48 C -9.23466 -4.36224 0 0
M  V30 49 C -7.55563 -2.42347 0 0
M  V30 50 C -7.55563 -3.39286 0 0
M  V30 51 C -4.68227 -1.58395 0 0
M  V30 52 C -3.71288 -1.58395 0 0
M  V30 53 O -4.19757 -0.744441 0 0
M  V30 54 O -2.51854 -2.42347 0 0
M  V30 55 C -2.51854 -1.45408 0 0
M  V30 56 C -1.67903 -0.969388 0 0
M  V30 57 C -1.67903 -5.27356e-15 0 0
M  V30 58 C -2.51854 0.484694 0 0
M  V30 59 C -3.35806 -8.1794e-15 0 0
M  V30 60 O -3.35806 -0.969388 0 0
M  V30 61 O -2.51854 1.45408 0 0
M  V30 62 O -0.839514 0.484694 0 0
M  V30 63 O -0.839514 -1.45408 0 0
M  V30 64 C 3.92826e-15 -0.969388 0 0
M  V30 65 C 0.839514 -1.45408 0 0
M  V30 66 C 1.67903 -0.969388 0 0
M  V30 67 C 1.67903 4.62782e-15 0 0
M  V30 68 C 0.839514 0.484694 0 0
M  V30 69 O 0 0 0 0
M  V30 70 C 0.839514 1.45408 0 0
M  V30 71 O 1.67903 1.93878 0 0
M  V30 72 O 2.51854 0.484694 0 0
M  V30 73 O 2.51854 -1.45408 0 0
M  V30 74 O 0.839514 -2.42347 0 0
M  V30 75 C -5.03709 -4.84694 0 0
M  V30 76 C -8.74996 -8.10992 0 0
M  V30 77 C -9.71935 -8.10992 0 0
M  V30 78 O -10.4219 -4.14438 0 0
M  V30 79 O -12.2946 -3.64259 0 0
M  V30 80 O -12.7964 -1.76987 0 0
M  V30 81 O -9.36911 1.65743 0 0
M  V30 82 O -9.87091 3.53014 0 0
M  V30 83 O -11.7436 4.03193 0 0
M  V30 84 O -13.8672 5.47008 0 0
M  V30 85 O -15.7399 5.97187 0 0
M  V30 86 O -17.1109 4.60095 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 86
M  V30 6 1 4 5
M  V30 7 1 4 85
M  V30 8 1 5 6
M  V30 9 1 5 84
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 83
M  V30 18 1 12 13
M  V30 19 1 12 82
M  V30 20 1 13 14
M  V30 21 1 13 81
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 23
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 19 80
M  V30 30 1 20 21
M  V30 31 1 20 79
M  V30 32 1 21 22
M  V30 33 1 21 78
M  V30 34 1 22 23
M  V30 35 1 22 24
M  V30 36 1 24 25
M  V30 37 2 25 26
M  V30 38 1 25 27
M  V30 39 1 27 32
M  V30 40 1 27 48
M  V30 41 1 27 28
M  V30 42 1 28 29
M  V30 43 1 29 30
M  V30 44 1 30 31
M  V30 45 1 30 76
M  V30 46 1 30 77
M  V30 47 1 31 32
M  V30 48 1 32 33
M  V30 49 1 33 46
M  V30 50 2 33 34
M  V30 51 1 34 35
M  V30 52 1 35 36
M  V30 53 1 36 45
M  V30 54 1 36 37
M  V30 55 1 37 42
M  V30 56 1 37 38
M  V30 57 1 37 75
M  V30 58 1 38 39
M  V30 59 1 39 40
M  V30 60 1 40 41
M  V30 61 1 40 54
M  V30 62 1 41 42
M  V30 63 1 41 51
M  V30 64 1 41 52
M  V30 65 1 42 43
M  V30 66 1 43 44
M  V30 67 1 44 45
M  V30 68 1 45 46
M  V30 69 1 45 50
M  V30 70 1 46 47
M  V30 71 1 46 49
M  V30 72 1 47 48
M  V30 73 1 52 53
M  V30 74 1 54 55
M  V30 75 1 55 60
M  V30 76 1 55 56
M  V30 77 1 56 57
M  V30 78 1 56 63
M  V30 79 1 57 58
M  V30 80 1 57 62
M  V30 81 1 58 59
M  V30 82 1 58 61
M  V30 83 1 59 60
M  V30 84 1 63 64
M  V30 85 1 64 69
M  V30 86 1 64 65
M  V30 87 1 65 66
M  V30 88 1 65 74
M  V30 89 1 66 67
M  V30 90 1 66 73
M  V30 91 1 67 68
M  V30 92 1 67 72
M  V30 93 1 68 69
M  V30 94 1 68 70
M  V30 95 1 70 71
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