CAS号:761425-93-8-灵仙新苷 - Clematichinenoside AR-科华智慧

1. 主信息

英文名:	Clematichinenoside AR
中文名:	灵仙新苷
CAS编号:	761425-93-8
化学分子式：	C₈₂H₁₃₄O₄₃
化学分子量：	1807.9 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)O)O)O)O)O)O
来源：	威灵仙
结构类型：	三萜类
其它名称或标识：	clematichinenoside AR

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-ELSD≥99%	3040	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

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,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]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C82H134O43/c1-28-42(86)49(93)56(100)67(112-28)109-25-36-46(90)51(95)58(102)72(118-36)122-64-35(23-84)116-71(61(105)54(64)98)117-38-27-111-69(55(99)48(38)92)123-65-44(88)30(3)114-74(62(65)106)124-66-45(89)33(85)24-108-75(66)120-41-14-15-79(8)39(78(41,6)7)13-16-81(10)40(79)12-11-31-32-21-77(4,5)17-19-82(32,20-18-80(31,81)9)76(107)125-73-59(103)52(96)47(91)37(119-73)26-110-68-60(104)53(97)63(34(22-83)115-68)121-70-57(101)50(94)43(87)29(2)113-70/h11,28-30,32-75,83-106H,12-27H2,1-10H3/t28-,29-,30-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,79-,80+,81+,82-/m0/s1

4.3 InChlKey

JFLCHMJGYAFQIU-AOXNNHMFSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4COC(C(C4O)O)OC5C(C(OC(C5O)OC6C(C(COC6OC7CCC8(C(C7(C)C)CCC9(C8CC=C1C9(CCC2(C1CC(CC2)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@@H]4O)O)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H](C7(C)C)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O)C)C)C)O)O)C)O)CO)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 125 138 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -20.6351 1.46377e-13 0 0
M  V30 2 C -19.7753 0.496403 0 0
M  V30 3 C -19.7753 1.48921 0 0
M  V30 4 C -18.9155 1.98561 0 0
M  V30 5 C -18.0557 1.48921 0 0
M  V30 6 C -18.0557 0.496403 0 0
M  V30 7 O -18.9155 1.2345e-13 0 0
M  V30 8 O -17.1959 1.09342e-13 0 0
M  V30 9 C -17.1959 -0.992806 0 0
M  V30 10 C -16.3361 -1.48921 0 0
M  V30 11 C -15.4763 -0.992806 0 0
M  V30 12 C -14.6165 -1.48921 0 0
M  V30 13 C -14.6165 -2.48201 0 0
M  V30 14 C -15.4763 -2.97842 0 0
M  V30 15 O -16.3361 -2.48201 0 0
M  V30 16 O -15.4763 -3.97122 0 0
M  V30 17 C -16.3361 -4.46763 0 0
M  V30 18 C -17.1959 -3.97122 0 0
M  V30 19 O -18.0557 -4.46763 0 0
M  V30 20 C -18.0557 -5.46043 0 0
M  V30 21 C -17.1959 -5.95683 0 0
M  V30 22 C -16.3361 -5.46043 0 0
M  V30 23 O -15.4763 -5.95683 0 0
M  V30 24 O -17.1959 -6.94964 0 0
M  V30 25 O -18.9155 -5.95683 0 0
M  V30 26 C -18.9155 -6.94964 0 0
M  V30 27 C -18.0557 -7.44604 0 0
M  V30 28 O -18.0557 -8.43885 0 0
M  V30 29 C -18.9155 -8.93525 0 0
M  V30 30 C -19.7753 -8.43885 0 0
M  V30 31 C -19.7753 -7.44604 0 0
M  V30 32 O -20.6351 -6.94964 0 0
M  V30 33 O -20.6351 -8.93525 0 0
M  V30 34 O -18.9155 -9.92806 0 0
M  V30 35 C -18.0557 -10.4245 0 0
M  V30 36 C -18.0557 -11.4173 0 0
M  V30 37 C -17.1959 -11.9137 0 0
M  V30 38 O -16.3361 -11.4173 0 0
M  V30 39 C -16.3361 -10.4245 0 0
M  V30 40 C -17.1959 -9.92806 0 0
M  V30 41 O -17.1959 -8.93525 0 0
M  V30 42 O -15.4763 -9.92806 0 0
M  V30 43 C -14.6165 -10.4245 0 0
M  V30 44 C -14.6165 -11.4173 0 0
M  V30 45 C -13.7567 -11.9137 0 0
M  V30 46 C -12.8969 -11.4173 0 0
M  V30 47 O -12.8969 -10.4245 0 0
M  V30 48 C -13.7567 -9.92806 0 0
M  V30 49 O -13.7567 -8.93525 0 0
M  V30 50 C -12.8969 -8.43885 0 0
M  V30 51 C -12.0371 -8.93525 0 0
M  V30 52 C -11.1773 -8.43885 0 0
M  V30 53 C -11.1773 -7.44604 0 0
M  V30 54 C -12.0371 -6.94964 0 0
M  V30 55 C -12.8969 -7.44604 0 0
M  V30 56 C -13.8897 -7.44604 0 0
M  V30 57 C -13.3933 -6.58625 0 0
M  V30 58 C -12.0371 -5.95683 0 0
M  V30 59 C -11.1773 -5.46043 0 0
M  V30 60 C -10.3175 -5.95683 0 0
M  V30 61 C -10.3175 -6.94964 0 0
M  V30 62 C -9.45775 -7.44604 0 0
M  V30 63 C -8.59795 -6.94964 0 0
M  V30 64 C -8.59795 -5.95683 0 0
M  V30 65 C -9.45775 -5.46043 0 0
M  V30 66 C -9.45775 -4.46763 0 0
M  V30 67 C -8.59795 -3.97122 0 0
M  V30 68 C -7.73816 -4.46763 0 0
M  V30 69 C -7.73816 -5.46043 0 0
M  V30 70 C -6.87836 -5.95683 0 0
M  V30 71 C -6.01857 -5.46043 0 0
M  V30 72 C -6.01857 -4.46763 0 0
M  V30 73 C -6.87836 -3.97122 0 0
M  V30 74 C -5.02576 -5.46043 0 0
M  V30 75 C -5.52216 -6.32023 0 0
M  V30 76 C -7.73816 -3.47482 0 0
M  V30 77 O -8.59795 -2.97842 0 0
M  V30 78 O -6.87836 -2.97842 0 0
M  V30 79 C -6.87836 -1.98561 0 0
M  V30 80 C -7.73816 -1.48921 0 0
M  V30 81 C -7.73816 -0.496403 0 0
M  V30 82 C -6.87836 3.52715e-14 0 0
M  V30 83 C -6.01857 -0.496403 0 0
M  V30 84 O -6.01857 -1.48921 0 0
M  V30 85 C -5.15877 3.17444e-14 0 0
M  V30 86 O -4.29898 -0.496403 0 0
M  V30 87 C -3.43918 2.68946e-14 0 0
M  V30 88 C -3.43918 0.992806 0 0
M  V30 89 C -2.57939 1.48921 0 0
M  V30 90 C -1.71959 0.992806 0 0
M  V30 91 C -1.71959 9.47923e-15 0 0
M  V30 92 O -2.57939 -0.496403 0 0
M  V30 93 C -0.859795 -0.496403 0 0
M  V30 94 O -0.859795 -1.48921 0 0
M  V30 95 O -0.859795 1.48921 0 0
M  V30 96 C 5.6214e-15 0.992806 0 0
M  V30 97 C 0.859795 1.48921 0 0
M  V30 98 C 1.71959 0.992806 0 0
M  V30 99 C 1.71959 -2.27061e-14 0 0
M  V30 100 C 0.859795 -0.496403 0 0
M  V30 101 O 0 0 0 0
M  V30 102 C 0.859795 -1.48921 0 0
M  V30 103 O 2.57939 -0.496403 0 0
M  V30 104 O 2.57939 1.48921 0 0
M  V30 105 O 0.859795 2.48201 0 0
M  V30 106 O -2.57939 2.48201 0 0
M  V30 107 O -4.29898 1.48921 0 0
M  V30 108 O -6.87836 0.992806 0 0
M  V30 109 O -8.59795 2.73354e-14 0 0
M  V30 110 O -8.59795 -1.98561 0 0
M  V30 111 C -11.1773 -4.46763 0 0
M  V30 112 C -10.3175 -4.96403 0 0
M  V30 113 C -10.3175 -7.94245 0 0
M  V30 114 O -13.7567 -12.9065 0 0
M  V30 115 O -15.4763 -11.9137 0 0
M  V30 116 C -17.1959 -12.9065 0 0
M  V30 117 O -18.9155 -11.9137 0 0
M  V30 118 C -17.1959 -2.97842 0 0
M  V30 119 O -18.0557 -2.48201 0 0
M  V30 120 O -13.7567 -2.97842 0 0
M  V30 121 O -13.7567 -0.992806 0 0
M  V30 122 O -15.4763 8.90607e-14 0 0
M  V30 123 O -17.1959 1.98561 0 0
M  V30 124 O -18.9155 2.97842 0 0
M  V30 125 O -20.6351 1.98561 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 3 125
M  V30 6 1 4 5
M  V30 7 1 4 124
M  V30 8 1 5 6
M  V30 9 1 5 123
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 11 122
M  V30 18 1 12 13
M  V30 19 1 12 121
M  V30 20 1 13 14
M  V30 21 1 13 120
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 118
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 20 25
M  V30 32 1 21 22
M  V30 33 1 21 24
M  V30 34 1 22 23
M  V30 35 1 25 26
M  V30 36 1 26 31
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 28 29
M  V30 40 1 29 30
M  V30 41 1 29 34
M  V30 42 1 30 31
M  V30 43 1 30 33
M  V30 44 1 31 32
M  V30 45 1 34 35
M  V30 46 1 35 40
M  V30 47 1 35 36
M  V30 48 1 36 37
M  V30 49 1 36 117
M  V30 50 1 37 38
M  V30 51 1 37 116
M  V30 52 1 38 39
M  V30 53 1 39 40
M  V30 54 1 39 42
M  V30 55 1 40 41
M  V30 56 1 42 43
M  V30 57 1 43 48
M  V30 58 1 43 44
M  V30 59 1 44 45
M  V30 60 1 44 115
M  V30 61 1 45 46
M  V30 62 1 45 114
M  V30 63 1 46 47
M  V30 64 1 47 48
M  V30 65 1 48 49
M  V30 66 1 49 50
M  V30 67 1 50 55
M  V30 68 1 50 51
M  V30 69 1 51 52
M  V30 70 1 52 53
M  V30 71 1 53 61
M  V30 72 1 53 54
M  V30 73 1 53 113
M  V30 74 1 54 55
M  V30 75 1 54 58
M  V30 76 1 55 56
M  V30 77 1 55 57
M  V30 78 1 58 59
M  V30 79 1 59 60
M  V30 80 1 60 65
M  V30 81 1 60 61
M  V30 82 1 60 112
M  V30 83 1 61 62
M  V30 84 1 62 63
M  V30 85 2 63 64
M  V30 86 1 64 69
M  V30 87 1 64 65
M  V30 88 1 65 66
M  V30 89 1 65 111
M  V30 90 1 66 67
M  V30 91 1 67 68
M  V30 92 1 68 73
M  V30 93 1 68 69
M  V30 94 1 68 76
M  V30 95 1 69 70
M  V30 96 1 70 71
M  V30 97 1 71 72
M  V30 98 1 71 74
M  V30 99 1 71 75
M  V30 100 1 72 73
M  V30 101 2 76 77
M  V30 102 1 76 78
M  V30 103 1 78 79
M  V30 104 1 79 84
M  V30 105 1 79 80
M  V30 106 1 80 81
M  V30 107 1 80 110
M  V30 108 1 81 82
M  V30 109 1 81 109
M  V30 110 1 82 83
M  V30 111 1 82 108
M  V30 112 1 83 84
M  V30 113 1 83 85
M  V30 114 1 85 86
M  V30 115 1 86 87
M  V30 116 1 87 92
M  V30 117 1 87 88
M  V30 118 1 88 89
M  V30 119 1 88 107
M  V30 120 1 89 90
M  V30 121 1 89 106
M  V30 122 1 90 91
M  V30 123 1 90 95
M  V30 124 1 91 92
M  V30 125 1 91 93
M  V30 126 1 93 94
M  V30 127 1 95 96
M  V30 128 1 96 101
M  V30 129 1 96 97
M  V30 130 1 97 98
M  V30 131 1 97 105
M  V30 132 1 98 99
M  V30 133 1 98 104
M  V30 134 1 99 100
M  V30 135 1 99 103
M  V30 136 1 100 101
M  V30 137 1 100 102
M  V30 138 1 118 119
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
铁丝威灵仙	root and rhizome of smilax	Radix Smilacis

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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