CAS号:103629-71-6-柴胡皂苷I - 2-[4,5-Dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-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-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-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:	柴胡皂苷I
CAS编号:	103629-71-6
化学分子式：	C₄₈H₇₈O₁₇
化学分子量：	927.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4=CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
来源：	-
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥97%	2384	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

2-[4,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-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/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,24-27,29-42,49-59H,11-21H2,1-8H3

4.3 InChlKey

CMCKJNVAUXCQCZ-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4=CC=C6C5(CC(C7(C6CC(CC7)(C)C)CO)O)C)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 65 72 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.12497 5.91781 0 0
M  V30 2 C 5.12497 4.93151 0 0
M  V30 3 C 5.97913 4.43836 0 0
M  V30 4 C 5.97913 3.45205 0 0
M  V30 5 C 5.12497 2.9589 0 0
M  V30 6 C 4.27081 3.45205 0 0
M  V30 7 O 4.27081 4.43836 0 0
M  V30 8 O 3.41665 2.9589 0 0
M  V30 9 C 2.56249 3.45205 0 0
M  V30 10 C 1.70832 2.9589 0 0
M  V30 11 O 0.854162 3.45205 0 0
M  V30 12 C 0.854162 4.43836 0 0
M  V30 13 C 1.70832 4.93151 0 0
M  V30 14 C 2.56249 4.43836 0 0
M  V30 15 O 3.41665 4.93151 0 0
M  V30 16 O 1.70832 5.91781 0 0
M  V30 17 O 1.42364e-14 4.93151 0 0
M  V30 18 C -0.854162 4.43836 0 0
M  V30 19 C -0.854162 3.45205 0 0
M  V30 20 C -1.70832 2.9589 0 0
M  V30 21 C -2.56249 3.45205 0 0
M  V30 22 C -2.56249 4.43836 0 0
M  V30 23 C -1.70832 4.93151 0 0
M  V30 24 C -1.21517 5.78567 0 0
M  V30 25 C -2.20147 5.78567 0 0
M  V30 26 C -3.41665 4.93151 0 0
M  V30 27 C -4.27081 4.43836 0 0
M  V30 28 C -4.27081 3.45205 0 0
M  V30 29 C -3.41665 2.9589 0 0
M  V30 30 C -3.41665 1.9726 0 0
M  V30 31 C -4.27081 1.47945 0 0
M  V30 32 C -5.12497 1.9726 0 0
M  V30 33 C -5.12497 2.9589 0 0
M  V30 34 C -5.97913 3.45205 0 0
M  V30 35 C -6.8333 2.9589 0 0
M  V30 36 C -6.8333 1.9726 0 0
M  V30 37 C -5.97913 1.47945 0 0
M  V30 38 C -5.97913 0.493151 0 0
M  V30 39 C -6.8333 8.21261e-15 0 0
M  V30 40 C -7.68746 0.493151 0 0
M  V30 41 C -7.68746 1.47945 0 0
M  V30 42 C -7.32645 -0.854162 0 0
M  V30 43 C -6.34015 -0.854162 0 0
M  V30 44 C -7.68746 2.46575 0 0
M  V30 45 O -8.54162 1.9726 0 0
M  V30 46 O -7.68746 3.45205 0 0
M  V30 47 C -5.12497 4.93151 0 0
M  V30 48 C -5.12497 3.94521 0 0
M  V30 49 C -2.56249 2.46575 0 0
M  V30 50 C 1.70832 1.9726 0 0
M  V30 51 O 0.854162 1.47945 0 0
M  V30 52 C 0.854162 0.493151 0 0
M  V30 53 C 1.70832 -3.58617e-15 0 0
M  V30 54 C 1.70832 -0.986301 0 0
M  V30 55 C 0.854162 -1.47945 0 0
M  V30 56 C -2.84728e-15 -0.986301 0 0
M  V30 57 O 0 -0 0 0
M  V30 58 C -0.854162 -1.47945 0 0
M  V30 59 O -0.854162 -2.46575 0 0
M  V30 60 O 0.854162 -2.46575 0 0
M  V30 61 O 2.56249 -1.47945 0 0
M  V30 62 O 2.56249 0.493151 0 0
M  V30 63 O 5.12497 1.9726 0 0
M  V30 64 O 6.8333 2.9589 0 0
M  V30 65 O 6.8333 4.93151 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 65
M  V30 6 1 4 5
M  V30 7 1 4 64
M  V30 8 1 5 6
M  V30 9 1 5 63
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 50
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 29
M  V30 29 1 21 22
M  V30 30 1 21 49
M  V30 31 1 22 23
M  V30 32 1 22 26
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 33
M  V30 38 1 28 29
M  V30 39 1 28 48
M  V30 40 2 29 30
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 32 37
M  V30 44 1 32 33
M  V30 45 1 33 34
M  V30 46 1 33 47
M  V30 47 1 34 35
M  V30 48 1 35 36
M  V30 49 1 35 46
M  V30 50 1 36 41
M  V30 51 1 36 37
M  V30 52 1 36 44
M  V30 53 1 37 38
M  V30 54 1 38 39
M  V30 55 1 39 40
M  V30 56 1 39 42
M  V30 57 1 39 43
M  V30 58 1 40 41
M  V30 59 1 44 45
M  V30 60 1 50 51
M  V30 61 1 51 52
M  V30 62 1 52 57
M  V30 63 1 52 53
M  V30 64 1 53 54
M  V30 65 1 53 62
M  V30 66 1 54 55
M  V30 67 1 54 61
M  V30 68 1 55 56
M  V30 69 1 55 60
M  V30 70 1 56 57
M  V30 71 1 56 58
M  V30 72 1 58 59
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