CAS号:1078708-72-1-远志皂苷 Z - Onjisaponin Z-科华智慧

1. 主信息

英文名:	Onjisaponin Z
中文名:	远志皂苷 Z
CAS编号:	1078708-72-1
化学分子式：	C₇₁H₁₀₆O₃₂
化学分子量：	1471.6 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6)CO)(CCC9C8(CC(C(C9(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC)O)O)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	3200	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,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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/C71H106O32/c1-29-43(77)46(80)50(84)60(94-29)100-56-54(98-42(76)15-12-32-22-37(90-9)55(92-11)38(23-32)91-10)31(3)96-63(57(56)101-61-52(86)48(82)53(30(2)95-61)99-59-49(83)44(78)36(75)27-93-59)103-65(89)70-19-18-66(4,5)24-34(70)33-13-14-40-67(6)25-35(74)58(102-62-51(85)47(81)45(79)39(26-72)97-62)69(8,64(87)88)41(67)16-17-68(40,7)71(33,28-73)21-20-70/h12-13,15,22-23,29-31,34-36,39-41,43-54,56-63,72-75,77-86H,14,16-21,24-28H2,1-11H3,(H,87,88)/b15-12+/t29-,30-,31+,34-,35-,36+,39+,40+,41+,43-,44-,45+,46+,47-,48-,49+,50+,51+,52+,53-,54-,56-,57+,58-,59-,60-,61-,62-,63-,67+,68+,69-,70-,71-/m0/s1

4.3 InChlKey

BZKDCAIDWFPAGZ-ZZVFPCDUSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6)CO)(CCC9C8(CC(C(C9(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)CO)C)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 103 113 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.499941 -1.86581 0 0
M  V30 2 C -0.182991 -2.54874 0 0
M  V30 3 C 0.0669794 -3.48164 0 0
M  V30 4 C -0.615953 -4.16457 0 0
M  V30 5 C -1.54886 -3.9146 0 0
M  V30 6 C -1.79883 -2.9817 0 0
M  V30 7 O -1.11589 -2.29877 0 0
M  V30 8 O -3.66463 -2.48176 0 0
M  V30 9 C -3.9146 -1.54886 0 0
M  V30 10 C -3.23167 -0.865923 0 0
M  V30 11 C -3.48164 0.0669794 0 0
M  V30 12 O -4.41454 0.31695 0 0
M  V30 13 C -5.09748 -0.365982 0 0
M  V30 14 C -4.8475 -1.29888 0 0
M  V30 15 O -5.53044 -1.98182 0 0
M  V30 16 C -5.28047 -2.91472 0 0
M  V30 17 C -5.9634 -3.59765 0 0
M  V30 18 C -5.71343 -4.53055 0 0
M  V30 19 C -4.78053 -4.78053 0 0
M  V30 20 C -4.09759 -4.09759 0 0
M  V30 21 O -4.34756 -3.16469 0 0
M  V30 22 C -3.16469 -4.34756 0 0
M  V30 23 O -4.53055 -5.71343 0 0
M  V30 24 C -3.59765 -5.9634 0 0
M  V30 25 C -3.34768 -6.8963 0 0
M  V30 26 C -2.41478 -7.14627 0 0
M  V30 27 C -1.73185 -6.46334 0 0
M  V30 28 C -1.98182 -5.53044 0 0
M  V30 29 O -2.91472 -5.28047 0 0
M  V30 30 O -0.798944 -6.71331 0 0
M  V30 31 O -2.16481 -8.07917 0 0
M  V30 32 O -4.03061 -7.57923 0 0
M  V30 33 O -6.39636 -5.21349 0 0
M  V30 34 O -6.8963 -3.34768 0 0
M  V30 35 O -6.03038 -0.116012 0 0
M  V30 36 C -6.53032 1.74979 0 0
M  V30 37 O -8.39612 2.24973 0 0
M  V30 38 C -5.84739 2.43273 0 0
M  V30 39 C -5.01097 2.91563 0 0
M  V30 40 C -5.01097 3.88144 0 0
M  V30 41 C -5.84739 4.36435 0 0
M  V30 42 C -6.6838 3.88144 0 0
M  V30 43 C -6.6838 2.91563 0 0
M  V30 44 C -7.52022 2.43273 0 0
M  V30 45 C -8.35664 2.91563 0 0
M  V30 46 C -9.19306 2.43273 0 0
M  V30 47 C -9.19306 1.46691 0 0
M  V30 48 C -8.35664 0.984008 0 0
M  V30 49 C -7.52022 1.46691 0 0
M  V30 50 C -6.6838 0.984008 0 0
M  V30 51 C -5.84739 1.46691 0 0
M  V30 52 C -7.52022 -0.46471 0 0
M  V30 53 O -6.6838 -0.947616 0 0
M  V30 54 C -8.35664 0.018196 0 0
M  V30 55 C -9.19306 -0.46471 0 0
M  V30 56 C -10.0295 0.018196 0 0
M  V30 57 C -10.0295 0.984008 0 0
M  V30 58 C -10.8659 1.46691 0 0
M  V30 59 C -11.7023 0.984008 0 0
M  V30 60 C -11.7023 0.018196 0 0
M  V30 61 C -10.8659 -0.46471 0 0
M  V30 62 C -10.383 -1.30113 0 0
M  V30 63 C -11.3488 -1.30113 0 0
M  V30 64 O -10.8659 -2.13755 0 0
M  V30 65 O -12.3146 -1.30113 0 0
M  V30 66 O -12.5387 -0.46471 0 0
M  V30 67 C -13.3751 0.018196 0 0
M  V30 68 C -14.2116 -0.46471 0 0
M  V30 69 C -15.048 0.018196 0 0
M  V30 70 C -15.048 0.984008 0 0
M  V30 71 C -14.2116 1.46691 0 0
M  V30 72 O -13.3751 0.984008 0 0
M  V30 73 C -14.2116 2.43273 0 0
M  V30 74 O -15.048 2.91563 0 0
M  V30 75 O -15.8844 1.46691 0 0
M  V30 76 O -15.8844 -0.46471 0 0
M  V30 77 O -14.2116 -1.43052 0 0
M  V30 78 O -12.5387 1.46691 0 0
M  V30 79 C -10.0295 1.94982 0 0
M  V30 80 C -7.52022 0.501102 0 0
M  V30 81 C -6.33029 5.20077 0 0
M  V30 82 C -5.36448 5.20077 0 0
M  V30 83 C -2.79871 0.749912 0 0
M  V30 84 O -2.29877 -1.11589 0 0
M  V30 85 C -1.61583 -0.432962 0 0
M  V30 86 O -0.682932 -0.682932 0 0
M  V30 87 C -1.86581 0.499941 0 0
M  V30 88 C -1.18287 1.18287 0 0
M  V30 89 C -0.249971 0.932903 0 0
M  V30 90 C 0.432962 1.61583 0 0
M  V30 91 C 1.36586 1.36586 0 0
M  V30 92 C 1.61583 0.432962 0 0
M  V30 93 C 0.932903 -0.249971 0 0
M  V30 94 C 0 -0 0 0
M  V30 95 O 1.18287 -1.18287 0 0
M  V30 96 C 2.11578 -1.43284 0 0
M  V30 97 O 2.54874 0.182991 0 0
M  V30 98 C 3.23167 0.865923 0 0
M  V30 99 O 2.0488 2.0488 0 0
M  V30 100 C 2.9817 1.79883 0 0
M  V30 101 O -2.23179 -4.59753 0 0
M  V30 102 O -0.365982 -5.09748 0 0
M  V30 103 O 0.999882 -3.73161 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 3 103
M  V30 6 1 4 5
M  V30 7 1 4 102
M  V30 8 1 5 6
M  V30 9 1 5 101
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 84
M  V30 17 1 11 12
M  V30 18 1 11 83
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 35
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 34
M  V30 28 1 18 19
M  V30 29 1 18 33
M  V30 30 1 19 20
M  V30 31 1 19 23
M  V30 32 1 20 21
M  V30 33 1 20 22
M  V30 34 1 23 24
M  V30 35 1 24 29
M  V30 36 1 24 25
M  V30 37 1 25 26
M  V30 38 1 25 32
M  V30 39 1 26 27
M  V30 40 1 26 31
M  V30 41 1 27 28
M  V30 42 1 27 30
M  V30 43 1 28 29
M  V30 44 1 35 36
M  V30 45 2 36 37
M  V30 46 1 36 38
M  V30 47 1 38 43
M  V30 48 1 38 51
M  V30 49 1 38 39
M  V30 50 1 39 40
M  V30 51 1 40 41
M  V30 52 1 41 42
M  V30 53 1 41 81
M  V30 54 1 41 82
M  V30 55 1 42 43
M  V30 56 1 43 44
M  V30 57 1 44 49
M  V30 58 2 44 45
M  V30 59 1 45 46
M  V30 60 1 46 47
M  V30 61 1 47 57
M  V30 62 1 47 48
M  V30 63 1 48 49
M  V30 64 1 48 54
M  V30 65 1 48 80
M  V30 66 1 49 50
M  V30 67 1 49 52
M  V30 68 1 50 51
M  V30 69 1 52 53
M  V30 70 1 54 55
M  V30 71 1 55 56
M  V30 72 1 56 61
M  V30 73 1 56 57
M  V30 74 1 57 58
M  V30 75 1 57 79
M  V30 76 1 58 59
M  V30 77 1 59 60
M  V30 78 1 59 78
M  V30 79 1 60 61
M  V30 80 1 60 66
M  V30 81 1 61 62
M  V30 82 1 61 63
M  V30 83 2 63 64
M  V30 84 1 63 65
M  V30 85 1 66 67
M  V30 86 1 67 72
M  V30 87 1 67 68
M  V30 88 1 68 69
M  V30 89 1 68 77
M  V30 90 1 69 70
M  V30 91 1 69 76
M  V30 92 1 70 71
M  V30 93 1 70 75
M  V30 94 1 71 72
M  V30 95 1 71 73
M  V30 96 1 73 74
M  V30 97 1 84 85
M  V30 98 2 85 86
M  V30 99 1 85 87
M  V30 100 2 87 88
M  V30 101 1 88 89
M  V30 102 1 89 94
M  V30 103 2 89 90
M  V30 104 1 90 91
M  V30 105 2 91 92
M  V30 106 1 91 99
M  V30 107 1 92 93
M  V30 108 1 92 97
M  V30 109 2 93 94
M  V30 110 1 93 95
M  V30 111 1 95 96
M  V30 112 1 97 98
M  V30 113 1 99 100
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