CAS号:115810-13-4-土贝母苷丙 - Tubeimoside III-科华智慧

1. 主信息

英文名:	Tubeimoside III
中文名:	土贝母苷丙
CAS编号:	115810-13-4
化学分子式：	C₆₄H₁₀₀O₃₁
化学分子量：	1365.5 g/mol
SMILES：	CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)COC(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
来源：	假贝母
结构类型：	三萜类
其它名称或标识：	tubeimoside III

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≥98%	480	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

7,8,18,24,25,26,30,31,37,53,59-undecahydroxy-32,56-bis(hydroxymethyl)-13,18,39,43,50,50,55,56-octamethyl-58-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.211,14.123,27.136,40.01,48.04,9.029,34.039,44.047,55]nonapentacont-46-ene-2,16,20-trione

4.2 InChl

InChI=1S/C64H100O31/c1-25-47-48(91-52-44(79)38(73)29(68)21-85-52)46(81)54(87-25)92-49-39(74)30(69)22-86-55(49)95-57(82)64-14-13-58(2,3)15-27(64)26-9-10-34-60(5)16-28(67)51(61(6,24-66)33(60)11-12-62(34,7)63(26,8)17-35(64)70)94-56-50(43(78)40(75)31(20-65)88-56)93-53-45(80)42(77)41(76)32(89-53)23-84-36(71)18-59(4,83)19-37(72)90-47/h9,25,27-35,38-56,65-70,73-81,83H,10-24H2,1-8H3

4.3 InChlKey

MTICHQXHYUJVDV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5O)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)COC(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 95 105 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.16944 -1.51824 0 0
M  V30 2 C 3.3386 -1.02096 0 0
M  V30 3 C 2.49252 -1.49185 0 0
M  V30 4 C 1.66168 -0.994565 0 0
M  V30 5 C 1.67692 -0.0263938 0 0
M  V30 6 C 2.523 0.444495 0 0
M  V30 7 O 3.35384 -0.0527877 0 0
M  V30 8 O 2.29674 1.05698 0 0
M  V30 9 C 1.96179 1.61746 0 0
M  V30 10 C 2.74359 2.18875 0 0
M  V30 11 C 3.62925 1.79734 0 0
M  V30 12 C 3.7331 0.834634 0 0
M  V30 13 O 2.99859 2.10685 0 0
M  V30 14 C 1.52956 2.10685 0 0
M  V30 15 O 1.01476 2.50848 0 0
M  V30 16 C 0.434927 2.80869 0 0
M  V30 17 O 0.79888 3.70597 0 0
M  V30 18 C -0.190197 2.99723 0 0
M  V30 19 C 0.195394 3.52416 0 0
M  V30 20 C -0.0681393 4.12155 0 0
M  V30 21 C -0.717264 4.19202 0 0
M  V30 22 C -1.10286 3.6651 0 0
M  V30 23 C -0.839322 3.0677 0 0
M  V30 24 C -1.49034 3.0177 0 0
M  V30 25 C -2.12109 2.84892 0 0
M  V30 26 C -2.71008 2.56711 0 0
M  V30 27 C -3.23727 2.18188 0 0
M  V30 28 C -3.18593 3.15525 0 0
M  V30 29 C -2.57226 3.91254 0 0
M  V30 30 C -1.63066 4.1645 0 0
M  V30 31 C -0.720793 3.81489 0 0
M  V30 32 O -0.111174 4.56718 0 0
M  V30 33 C -3.25929 4.59487 0 0
M  V30 34 C -3.92912 2.50774 0 0
M  V30 35 C -3.88625 1.52297 0 0
M  V30 36 C -3.08959 0.942495 0 0
M  V30 37 C -3.68469 1.70633 0 0
M  V30 38 C -4.03711 1.15667 0 0
M  V30 39 C -4.28253 0.55161 0 0
M  V30 40 C -4.4126 -0.0882435 0 0
M  V30 41 C -3.45355 0.0452076 0 0
M  V30 42 C -3.3201 -0.913843 0 0
M  V30 43 C -2.55626 -0.318745 0 0
M  V30 44 O -1.02859 0.871449 0 0
M  V30 45 O -4.42287 -0.741101 0 0
M  V30 46 C -4.31301 -1.38473 0 0
M  V30 47 C -4.08675 -1.99722 0 0
M  V30 48 C -4.50405 -2.4994 0 0
M  V30 49 C -5.14761 -2.38911 0 0
M  V30 50 C -5.37386 -1.77662 0 0
M  V30 51 O -4.95657 -1.27443 0 0
M  V30 52 C -6.32824 -1.61305 0 0
M  V30 53 O -6.94708 -2.35778 0 0
M  V30 54 O -5.76645 -3.13383 0 0
M  V30 55 O -3.83298 -4.316 0 0
M  V30 56 O -3.7518 -2.5577 0 0
M  V30 57 C -3.31957 -3.04709 0 0
M  V30 58 C -3.51568 -3.59153 0 0
M  V30 59 C -3.21229 -4.08432 0 0
M  V30 60 C -2.63786 -4.15436 0 0
M  V30 61 C -2.22494 -3.74892 0 0
M  V30 62 O -2.80477 -3.44872 0 0
M  V30 63 C -1.59981 -3.93747 0 0
M  V30 64 O -0.950688 -4.00794 0 0
M  V30 65 C -0.299667 -3.95793 0 0
M  V30 66 O -0.136746 -4.91242 0 0
M  V30 67 C 0.33108 -3.78915 0 0
M  V30 68 C 0.920075 -3.50735 0 0
M  V30 69 C 1.44726 -3.12211 0 0
M  V30 70 C 1.89468 -2.64657 0 0
M  V30 71 O 2.65811 -3.24218 0 0
M  V30 72 O 2.2471 -2.09691 0 0
M  V30 73 C 0.934658 -4.47553 0 0
M  V30 74 O 1.76584 -3.97881 0 0
M  V30 75 O -2.32641 -5.0712 0 0
M  V30 76 O -3.73492 -4.89945 0 0
M  V30 77 O -4.47884 -3.69115 0 0
M  V30 78 O -5.20957 0.831219 0 0
M  V30 79 C -4.91581 3.20122 0 0
M  V30 80 C -2.98744 4.10298 0 0
M  V30 81 C -0.612759 5.15465 0 0
M  V30 82 C -1.49868 4.76384 0 0
M  V30 83 O 4.41105 2.36863 0 0
M  V30 84 O 2.63974 3.15146 0 0
M  V30 85 O 0.84608 0.470888 0 0
M  V30 86 O 0.815603 -1.46545 0 0
M  V30 87 C -0.0152385 -0.968171 0 0
M  V30 88 C -0.861318 -1.43906 0 0
M  V30 89 C -1.69216 -0.941777 0 0
M  V30 90 C -1.67692 0.0263938 0 0
M  V30 91 C -0.830841 0.497282 0 0
M  V30 92 O 0 0 0 0
M  V30 93 O -2.50776 0.523676 0 0
M  V30 94 O -2.53824 -1.41267 0 0
M  V30 95 O -0.876557 -2.40723 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 72
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 86
M  V30 8 1 5 6
M  V30 9 1 5 85
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 14 15
M  V30 22 1 15 16
M  V30 23 2 16 17
M  V30 24 1 16 18
M  V30 25 1 18 23
M  V30 26 1 18 31
M  V30 27 1 18 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 21 81
M  V30 32 1 21 82
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 24 29
M  V30 36 2 24 25
M  V30 37 1 25 26
M  V30 38 1 26 27
M  V30 39 1 27 37
M  V30 40 1 27 28
M  V30 41 1 28 29
M  V30 42 1 28 34
M  V30 43 1 28 80
M  V30 44 1 29 30
M  V30 45 1 29 33
M  V30 46 1 30 31
M  V30 47 1 31 32
M  V30 48 1 34 35
M  V30 49 1 35 36
M  V30 50 1 36 41
M  V30 51 1 36 37
M  V30 52 1 37 38
M  V30 53 1 37 79
M  V30 54 1 38 39
M  V30 55 1 39 40
M  V30 56 1 39 78
M  V30 57 1 40 41
M  V30 58 1 40 45
M  V30 59 1 41 42
M  V30 60 1 41 43
M  V30 61 1 43 44
M  V30 62 1 45 46
M  V30 63 1 46 51
M  V30 64 1 46 47
M  V30 65 1 47 48
M  V30 66 1 47 56
M  V30 67 1 48 49
M  V30 68 1 48 55
M  V30 69 1 49 50
M  V30 70 1 49 54
M  V30 71 1 50 51
M  V30 72 1 50 52
M  V30 73 1 52 53
M  V30 74 1 56 57
M  V30 75 1 57 62
M  V30 76 1 57 58
M  V30 77 1 58 59
M  V30 78 1 58 77
M  V30 79 1 59 60
M  V30 80 1 59 76
M  V30 81 1 60 61
M  V30 82 1 60 75
M  V30 83 1 61 62
M  V30 84 1 61 63
M  V30 85 1 63 64
M  V30 86 1 64 65
M  V30 87 2 65 66
M  V30 88 1 65 67
M  V30 89 1 67 68
M  V30 90 1 68 69
M  V30 91 1 68 73
M  V30 92 1 68 74
M  V30 93 1 69 70
M  V30 94 2 70 71
M  V30 95 1 70 72
M  V30 96 1 86 87
M  V30 97 1 87 92
M  V30 98 1 87 88
M  V30 99 1 88 89
M  V30 100 1 88 95
M  V30 101 1 89 90
M  V30 102 1 89 94
M  V30 103 1 90 91
M  V30 104 1 90 93
M  V30 105 1 91 92
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