CAS号:79103-90-5-瓜子金皂苷XXXI - Onjisaponin F-科华智慧

1. 主信息

英文名:	Onjisaponin F
中文名:	瓜子金皂苷XXXI
CAS编号:	79103-90-5
化学分子式：	C₇₅H₁₁₂O₃₆
化学分子量：	1589.7 g/mol
SMILES：	CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
来源：	远志
结构类型：	三萜类
其它名称或标识：	onjisaponin F

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≥95%	1440	点击购买	2-8℃	现货	-
科华智慧	25mg	HPLC≥95%	4800	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,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

4.2 InChl

InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1

4.3 InChlKey

HDLNHPZHTNFCNP-JJEFWQELSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC

4.5 lsomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 111 122 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.65646 1.51564 0 0
M  V30 2 C -5.40385 0.572901 0 0
M  V30 3 C -4.46111 0.320293 0 0
M  V30 4 C -4.2085 -0.62245 0 0
M  V30 5 C -4.89864 -1.31259 0 0
M  V30 6 C -5.84138 -1.05998 0 0
M  V30 7 O -6.09399 -0.117235 0 0
M  V30 8 O -6.53152 -1.75012 0 0
M  V30 9 C -8.41701 -1.2449 0 0
M  V30 10 O -9.79728 -2.62517 0 0
M  V30 11 C -8.66961 -0.302157 0 0
M  V30 12 C -8.66961 0.673843 0 0
M  V30 13 C -9.51485 1.16184 0 0
M  V30 14 C -10.3601 0.673843 0 0
M  V30 15 C -10.3601 -0.302157 0 0
M  V30 16 C -9.51485 -0.790157 0 0
M  V30 17 C -9.51485 -1.76616 0 0
M  V30 18 C -10.3601 -2.25416 0 0
M  V30 19 C -10.3601 -3.23016 0 0
M  V30 20 C -9.51485 -3.71816 0 0
M  V30 21 C -8.66961 -3.23016 0 0
M  V30 22 C -8.66961 -2.25416 0 0
M  V30 23 C -7.82437 -1.76616 0 0
M  V30 24 C -7.82437 -0.790157 0 0
M  V30 25 C -6.97913 -3.23016 0 0
M  V30 26 O -6.13389 -2.74216 0 0
M  V30 27 C -7.82437 -3.71816 0 0
M  V30 28 C -7.82437 -4.69416 0 0
M  V30 29 C -8.66961 -5.18216 0 0
M  V30 30 C -9.51485 -4.69416 0 0
M  V30 31 C -10.3601 -5.18216 0 0
M  V30 32 C -10.3601 -6.15816 0 0
M  V30 33 C -9.51485 -6.64616 0 0
M  V30 34 C -8.66961 -6.15816 0 0
M  V30 35 C -7.69361 -6.15816 0 0
M  V30 36 C -8.18161 -7.0034 0 0
M  V30 37 O -7.20561 -7.0034 0 0
M  V30 38 O -8.66961 -7.84864 0 0
M  V30 39 O -9.51485 -7.62216 0 0
M  V30 40 C -10.3601 -8.11016 0 0
M  V30 41 C -10.3601 -9.08616 0 0
M  V30 42 C -11.2053 -9.57416 0 0
M  V30 43 C -12.0506 -9.08616 0 0
M  V30 44 C -12.0506 -8.11016 0 0
M  V30 45 O -11.2053 -7.62216 0 0
M  V30 46 C -12.8958 -7.62216 0 0
M  V30 47 O -13.7411 -8.11016 0 0
M  V30 48 O -12.8958 -9.57416 0 0
M  V30 49 O -11.2053 -10.5502 0 0
M  V30 50 O -9.51485 -9.57416 0 0
M  V30 51 O -11.2053 -6.64616 0 0
M  V30 52 C -10.3601 -4.20616 0 0
M  V30 53 C -7.82437 -2.74216 0 0
M  V30 54 C -11.3361 0.673843 0 0
M  V30 55 C -10.8481 1.51908 0 0
M  V30 56 O -4.64603 -2.25533 0 0
M  V30 57 C -3.70329 -2.50794 0 0
M  V30 58 C -3.45068 -3.45068 0 0
M  V30 59 C -2.50794 -3.70329 0 0
M  V30 60 C -1.8178 -3.01315 0 0
M  V30 61 C -2.07041 -2.07041 0 0
M  V30 62 O -3.01315 -1.8178 0 0
M  V30 63 C -1.38027 -1.38027 0 0
M  V30 64 O -0.875058 -3.26576 0 0
M  V30 65 C -0.184921 -2.57562 0 0
M  V30 66 C 0.757822 -2.82823 0 0
M  V30 67 C 1.44796 -2.13809 0 0
M  V30 68 C 1.19535 -1.19535 0 0
M  V30 69 C 0.252607 -0.942744 0 0
M  V30 70 O -0.437529 -1.63288 0 0
M  V30 71 O 1.88549 -0.505215 0 0
M  V30 72 O 2.3907 -2.3907 0 0
M  V30 73 C 3.08084 -1.70057 0 0
M  V30 74 C 4.02358 -1.95317 0 0
M  V30 75 C 4.71372 -1.26304 0 0
M  V30 76 C 4.46111 -0.320293 0 0
M  V30 77 C 3.51837 -0.0676859 0 0
M  V30 78 O 2.82823 -0.757822 0 0
M  V30 79 O 5.15125 0.369843 0 0
M  V30 80 O 5.65646 -1.51564 0 0
M  V30 81 O 4.27619 -2.89592 0 0
M  V30 82 O 1.01043 -3.77097 0 0
M  V30 83 O -2.25533 -4.64603 0 0
M  V30 84 C -1.31259 -4.89864 0 0
M  V30 85 C -0.962819 -5.80981 0 0
M  V30 86 C 0.0118431 -5.75873 0 0
M  V30 87 C 0.26445 -4.81599 0 0
M  V30 88 O -0.554092 -4.28442 0 0
M  V30 89 C 0.923018 -6.1085 0 0
M  V30 90 O 1.68151 -5.49428 0 0
M  V30 91 O 0.164523 -6.72272 0 0
M  V30 92 O -1.49439 -6.62836 0 0
M  V30 93 O -4.14082 -4.14082 0 0
M  V30 94 O -3.26576 -0.875058 0 0
M  V30 95 O -3.77097 1.01043 0 0
M  V30 96 C -2.82823 0.757822 0 0
M  V30 97 O -2.13809 1.44796 0 0
M  V30 98 C -2.57562 -0.184921 0 0
M  V30 99 C -1.63288 -0.437529 0 0
M  V30 100 C -0.942744 0.252607 0 0
M  V30 101 C -1.19535 1.19535 0 0
M  V30 102 C -0.505215 1.88549 0 0
M  V30 103 C 0.437529 1.63288 0 0
M  V30 104 C 0.690136 0.690136 0 0
M  V30 105 C 0 -0 0 0
M  V30 106 O 1.63288 0.437529 0 0
M  V30 107 C 2.32302 1.12767 0 0
M  V30 108 O 1.12767 2.32302 0 0
M  V30 109 C 2.07041 2.07041 0 0
M  V30 110 O -0.757822 2.82823 0 0
M  V30 111 C -0.0676859 3.51837 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 95
M  V30 6 1 4 5
M  V30 7 1 4 94
M  V30 8 1 5 6
M  V30 9 1 5 56
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 1 11 24
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 15
M  V30 21 1 14 54
M  V30 22 1 14 55
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 30
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 27
M  V30 33 1 21 53
M  V30 34 1 22 23
M  V30 35 1 22 25
M  V30 36 1 23 24
M  V30 37 1 25 26
M  V30 38 1 27 28
M  V30 39 1 28 29
M  V30 40 1 29 34
M  V30 41 1 29 30
M  V30 42 1 30 31
M  V30 43 1 30 52
M  V30 44 1 31 32
M  V30 45 1 32 33
M  V30 46 1 32 51
M  V30 47 1 33 34
M  V30 48 1 33 39
M  V30 49 1 34 35
M  V30 50 1 34 36
M  V30 51 2 36 37
M  V30 52 1 36 38
M  V30 53 1 39 40
M  V30 54 1 40 45
M  V30 55 1 40 41
M  V30 56 1 41 42
M  V30 57 1 41 50
M  V30 58 1 42 43
M  V30 59 1 42 49
M  V30 60 1 43 44
M  V30 61 1 43 48
M  V30 62 1 44 45
M  V30 63 1 44 46
M  V30 64 1 46 47
M  V30 65 1 56 57
M  V30 66 1 57 62
M  V30 67 1 57 58
M  V30 68 1 58 59
M  V30 69 1 58 93
M  V30 70 1 59 60
M  V30 71 1 59 83
M  V30 72 1 60 61
M  V30 73 1 60 64
M  V30 74 1 61 62
M  V30 75 1 61 63
M  V30 76 1 64 65
M  V30 77 1 65 70
M  V30 78 1 65 66
M  V30 79 1 66 67
M  V30 80 1 66 82
M  V30 81 1 67 68
M  V30 82 1 67 72
M  V30 83 1 68 69
M  V30 84 1 68 71
M  V30 85 1 69 70
M  V30 86 1 72 73
M  V30 87 1 73 78
M  V30 88 1 73 74
M  V30 89 1 74 75
M  V30 90 1 74 81
M  V30 91 1 75 76
M  V30 92 1 75 80
M  V30 93 1 76 77
M  V30 94 1 76 79
M  V30 95 1 77 78
M  V30 96 1 83 84
M  V30 97 1 84 88
M  V30 98 1 84 85
M  V30 99 1 85 86
M  V30 100 1 85 92
M  V30 101 1 86 87
M  V30 102 1 86 89
M  V30 103 1 86 91
M  V30 104 1 87 88
M  V30 105 1 89 90
M  V30 106 1 95 96
M  V30 107 2 96 97
M  V30 108 1 96 98
M  V30 109 2 98 99
M  V30 110 1 99 100
M  V30 111 1 100 105
M  V30 112 2 100 101
M  V30 113 1 101 102
M  V30 114 2 102 103
M  V30 115 1 102 110
M  V30 116 1 103 104
M  V30 117 1 103 108
M  V30 118 2 104 105
M  V30 119 1 104 106
M  V30 120 1 106 107
M  V30 121 1 108 109
M  V30 122 1 110 111
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
广藿香	Pogostemon Cablin (Blanco) Benth.	-
鸡血藤	Suberect Spatholobus Stem	Caulis Millettiae; Caulis spatholobi
绞股蓝	Gynostemmae Pentaphylli Herba	-
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
远志	Thinleaf Milkwort Equivalent plant: Polygala sibir	Polygala tenuifolia
皂荚	Chinese Honeylocust	Gleditsia sinensis [Syn. Gleditsia horrida]

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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