CAS号:115810-12-3-土贝母苷乙 - Tubeimoside II-科华智慧

1. 主信息

英文名:	Tubeimoside II
中文名:	土贝母苷乙
CAS编号:	115810-12-3
化学分子式：	C₆₃H₉₈O₃₀
化学分子量：	1335.4 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(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O
来源：	假贝母合子草
结构类型：	三萜类
其它名称或标识：	tubeimoside II

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	20mg	HPLC≥97%	880	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

7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione

4.2 InChl

InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3

4.3 InChlKey

GBWAAJJGXQJTTA-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(CO1)OC(=O)CC(CC(=O)O2)(C)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 93 103 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.19454 1.45303 0 0
M  V30 2 C 3.35563 0.968687 0 0
M  V30 3 C 2.51672 1.45303 0 0
M  V30 4 C 1.67782 0.968687 0 0
M  V30 5 C 1.67782 3.76411e-15 0 0
M  V30 6 C 2.51672 -0.484344 0 0
M  V30 7 O 3.35563 4.30184e-15 0 0
M  V30 8 O 2.28076 -1.09344 0 0
M  V30 9 C 1.93689 -1.64881 0 0
M  V30 10 C 2.70992 -2.23257 0 0
M  V30 11 C 3.60199 -1.85499 0 0
M  V30 12 C 3.72103 -0.893646 0 0
M  V30 13 O 4.6131 -0.516066 0 0
M  V30 14 C 1.49683 -2.13153 0 0
M  V30 15 O 0.975557 -2.52518 0 0
M  V30 16 C 0.390831 -2.81634 0 0
M  V30 17 O 0.740761 -3.71961 0 0
M  V30 18 C -0.23744 -2.9951 0 0
M  V30 19 C 0.139966 -3.52824 0 0
M  V30 20 C -0.133048 -4.12166 0 0
M  V30 21 C -0.783468 -4.18193 0 0
M  V30 22 C -1.16087 -3.64878 0 0
M  V30 23 C -0.887859 -3.05537 0 0
M  V30 24 C -1.53828 -2.9951 0 0
M  V30 25 C -2.16655 -2.81634 0 0
M  V30 26 C -2.75128 -2.52518 0 0
M  V30 27 C -3.27255 -2.13153 0 0
M  V30 28 C -3.23651 -3.10599 0 0
M  V30 29 C -2.63459 -3.87317 0 0
M  V30 30 C -1.69669 -4.14002 0 0
M  V30 31 C -0.781061 -3.80463 0 0
M  V30 32 O -0.183111 -4.56674 0 0
M  V30 33 C -3.33256 -4.54487 0 0
M  V30 34 C -3.96972 -2.44659 0 0
M  V30 35 C -3.91133 -1.46222 0 0
M  V30 36 C -3.10531 -0.894122 0 0
M  V30 37 C -3.71261 -1.64881 0 0
M  V30 38 C -4.05648 -1.09344 0 0
M  V30 39 C -4.29244 -0.484344 0 0
M  V30 40 C -4.41247 0.157741 0 0
M  V30 41 C -3.45525 0.00915198 0 0
M  V30 42 C -3.30666 0.966375 0 0
M  V30 43 C -2.55197 0.359082 0 0
M  V30 44 O -1.79729 -0.248211 0 0
M  V30 45 O -4.41247 0.810947 0 0
M  V30 46 C -4.29244 1.45303 0 0
M  V30 47 C -4.05648 2.06213 0 0
M  V30 48 C -4.46599 2.57103 0 0
M  V30 49 C -5.11146 2.47083 0 0
M  V30 50 C -5.34743 1.86173 0 0
M  V30 51 O -4.93792 1.35283 0 0
M  V30 52 C -6.30465 1.71315 0 0
M  V30 53 O -6.91195 2.46783 0 0
M  V30 54 O -5.71876 3.22552 0 0
M  V30 55 O -4.11606 3.4743 0 0
M  V30 56 O -3.71261 2.61749 0 0
M  V30 57 C -3.27255 3.10022 0 0
M  V30 58 C -2.75128 3.49386 0 0
M  V30 59 C -2.16655 3.78502 0 0
M  V30 60 C -1.53828 3.96378 0 0
M  V30 61 C -2.34578 4.49885 0 0
M  V30 62 O -3.21291 4.06707 0 0
M  V30 63 O -0.887859 4.02405 0 0
M  V30 64 C -0.23744 3.96378 0 0
M  V30 65 O -0.0594437 4.91598 0 0
M  V30 66 C 0.390831 3.78502 0 0
M  V30 67 C 0.975557 3.49386 0 0
M  V30 68 C 1.49683 3.10022 0 0
M  V30 69 C 1.93689 2.61749 0 0
M  V30 70 O 2.70992 3.20126 0 0
M  V30 71 O 2.28076 2.06213 0 0
M  V30 72 C 1.00539 4.46209 0 0
M  V30 73 O 1.82898 3.95214 0 0
M  V30 74 O -2.86641 5.59157 0 0
M  V30 75 O -3.77117 5.14105 0 0
M  V30 76 O -5.22415 -0.749438 0 0
M  V30 77 C -4.96761 -3.12474 0 0
M  V30 78 C -3.05289 -4.05712 0 0
M  V30 79 C -0.694089 -5.14648 0 0
M  V30 80 C -1.57411 -4.74161 0 0
M  V30 81 O 4.37502 -2.43876 0 0
M  V30 82 O 2.59088 -3.19392 0 0
M  V30 83 O 0.838908 -0.484344 0 0
M  V30 84 O 0.838908 1.45303 0 0
M  V30 85 C -4.30184e-16 0.968687 0 0
M  V30 86 C -0.838908 1.45303 0 0
M  V30 87 C -1.67782 0.968687 0 0
M  V30 88 C -1.67782 -5.37729e-16 0 0
M  V30 89 C -0.838908 -0.484344 0 0
M  V30 90 O -0 -0 0 0
M  V30 91 O -2.51672 -0.484344 0 0
M  V30 92 O -2.51672 1.45303 0 0
M  V30 93 O -0.838908 2.42172 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 71
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 84
M  V30 8 1 5 6
M  V30 9 1 5 83
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 82
M  V30 17 1 11 12
M  V30 18 1 11 81
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 79
M  V30 32 1 21 80
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 78
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 77
M  V30 54 1 38 39
M  V30 55 1 39 40
M  V30 56 1 39 76
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 75
M  V30 79 1 59 60
M  V30 80 1 59 74
M  V30 81 1 60 61
M  V30 82 1 60 63
M  V30 83 1 61 62
M  V30 84 1 63 64
M  V30 85 2 64 65
M  V30 86 1 64 66
M  V30 87 1 66 67
M  V30 88 1 67 68
M  V30 89 1 67 72
M  V30 90 1 67 73
M  V30 91 1 68 69
M  V30 92 2 69 70
M  V30 93 1 69 71
M  V30 94 1 84 85
M  V30 95 1 85 90
M  V30 96 1 85 86
M  V30 97 1 86 87
M  V30 98 1 86 93
M  V30 99 1 87 88
M  V30 100 1 87 92
M  V30 101 1 88 89
M  V30 102 1 88 91
M  V30 103 1 89 90
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