CAS号:104109-35-5-- - 2-[4,5-Dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	2-[4,5-Dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
中文名:	-
CAS编号:	104109-35-5
化学分子式：	C₄₉H₈₂O₁₉
化学分子量：	975.2 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
来源：	-
结构类型：	三萜类
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

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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

2-[4,5-dihydroxy-6-[[8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C49H82O19/c1-22-31(54)33(56)37(60)42(64-22)68-39-27(19-63-41-36(59)34(57)32(55)26(18-50)65-41)66-43(38(61)35(39)58)67-30-10-11-45(4)28(46(30,5)20-51)9-12-47(6)40(45)25(62-8)15-23-24-16-44(2,3)13-14-49(24,21-52)29(53)17-48(23,47)7/h15,22,24-43,50-61H,9-14,16-21H2,1-8H3

4.3 InChlKey

XMESCLTTYDRTKB-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C(C=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)OC)C)C)COC8C(C(C(C(O8)CO)O)O)O)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 68 75 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.12778 5.92105 0 0
M  V30 2 C 5.12778 4.93421 0 0
M  V30 3 C 5.98241 4.44079 0 0
M  V30 4 C 5.98241 3.45395 0 0
M  V30 5 C 5.12778 2.96053 0 0
M  V30 6 C 4.27315 3.45395 0 0
M  V30 7 O 4.27315 4.44079 0 0
M  V30 8 O 3.41852 2.96053 0 0
M  V30 9 C 2.56389 3.45395 0 0
M  V30 10 C 1.70926 2.96053 0 0
M  V30 11 O 0.85463 3.45395 0 0
M  V30 12 C 0.85463 4.44079 0 0
M  V30 13 C 1.70926 4.93421 0 0
M  V30 14 C 2.56389 4.44079 0 0
M  V30 15 O 3.41852 4.93421 0 0
M  V30 16 O 1.70926 5.92105 0 0
M  V30 17 O 1.08914e-14 4.93421 0 0
M  V30 18 C -0.85463 4.44079 0 0
M  V30 19 C -0.85463 3.45395 0 0
M  V30 20 C -1.70926 2.96053 0 0
M  V30 21 C -2.56389 3.45395 0 0
M  V30 22 C -2.56389 4.44079 0 0
M  V30 23 C -1.70926 4.93421 0 0
M  V30 24 C -1.21584 5.78884 0 0
M  V30 25 C -2.20268 5.78884 0 0
M  V30 26 O -1.70926 6.64347 0 0
M  V30 27 C -3.41852 4.93421 0 0
M  V30 28 C -4.27315 4.44079 0 0
M  V30 29 C -4.27315 3.45395 0 0
M  V30 30 C -3.41852 2.96053 0 0
M  V30 31 C -3.41852 1.97368 0 0
M  V30 32 C -4.27315 1.48026 0 0
M  V30 33 C -5.12778 1.97368 0 0
M  V30 34 C -5.12778 2.96053 0 0
M  V30 35 C -5.98241 3.45395 0 0
M  V30 36 C -6.83704 2.96053 0 0
M  V30 37 C -6.83704 1.97368 0 0
M  V30 38 C -5.98241 1.48026 0 0
M  V30 39 C -5.98241 0.493421 0 0
M  V30 40 C -6.83704 1.96115e-14 0 0
M  V30 41 C -7.69167 0.493421 0 0
M  V30 42 C -7.69167 1.48026 0 0
M  V30 43 C -7.33046 -0.85463 0 0
M  V30 44 C -6.34362 -0.85463 0 0
M  V30 45 C -7.69167 2.46711 0 0
M  V30 46 O -8.5463 1.97368 0 0
M  V30 47 O -7.69167 3.45395 0 0
M  V30 48 C -5.12778 4.93421 0 0
M  V30 49 O -2.56389 1.48026 0 0
M  V30 50 C -2.56389 0.493421 0 0
M  V30 51 C -5.12778 3.94737 0 0
M  V30 52 C -2.56389 2.46711 0 0
M  V30 53 C 1.70926 1.97368 0 0
M  V30 54 O 0.85463 1.48026 0 0
M  V30 55 C 0.85463 0.493421 0 0
M  V30 56 C 1.70926 -2.49252e-15 0 0
M  V30 57 C 1.70926 -0.986842 0 0
M  V30 58 C 0.85463 -1.48026 0 0
M  V30 59 C -2.70417e-15 -0.986842 0 0
M  V30 60 O 0 -0 0 0
M  V30 61 C -0.85463 -1.48026 0 0
M  V30 62 O -0.85463 -2.46711 0 0
M  V30 63 O 0.85463 -2.46711 0 0
M  V30 64 O 2.56389 -1.48026 0 0
M  V30 65 O 2.56389 0.493421 0 0
M  V30 66 O 5.12778 1.97368 0 0
M  V30 67 O 6.83704 2.96053 0 0
M  V30 68 O 6.83704 4.93421 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 68
M  V30 6 1 4 5
M  V30 7 1 4 67
M  V30 8 1 5 6
M  V30 9 1 5 66
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 53
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 17 18
M  V30 24 1 18 23
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 30
M  V30 29 1 21 22
M  V30 30 1 21 52
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 29 34
M  V30 39 1 29 30
M  V30 40 1 29 51
M  V30 41 1 30 31
M  V30 42 1 31 32
M  V30 43 1 31 49
M  V30 44 2 32 33
M  V30 45 1 33 38
M  V30 46 1 33 34
M  V30 47 1 34 35
M  V30 48 1 34 48
M  V30 49 1 35 36
M  V30 50 1 36 37
M  V30 51 1 36 47
M  V30 52 1 37 42
M  V30 53 1 37 38
M  V30 54 1 37 45
M  V30 55 1 38 39
M  V30 56 1 39 40
M  V30 57 1 40 41
M  V30 58 1 40 43
M  V30 59 1 40 44
M  V30 60 1 41 42
M  V30 61 1 45 46
M  V30 62 1 49 50
M  V30 63 1 53 54
M  V30 64 1 54 55
M  V30 65 1 55 60
M  V30 66 1 55 56
M  V30 67 1 56 57
M  V30 68 1 56 65
M  V30 69 1 57 58
M  V30 70 1 57 64
M  V30 71 1 58 59
M  V30 72 1 58 63
M  V30 73 1 59 60
M  V30 74 1 59 61
M  V30 75 1 61 62
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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