CAS号:219690-93-4-柴胡皂苷S - Saikosaponin S-科华智慧

1. 主信息

英文名:	Saikosaponin S
中文名:	柴胡皂苷S
CAS编号:	219690-93-4
化学分子式：	C₄₈H₇₈O₁₈
化学分子量：	943.1 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)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

(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-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/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45+,46+,47+,48+/m0/s1

4.3 InChlKey

YYHHNGWWKYBCRQ-CTIIHJDWSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)C)C)C)COC8C(C(C(C(O8)CO)O)O)O)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](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 66 73 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.12593 5.91892 0 0
M  V30 2 C 5.12593 4.93243 0 0
M  V30 3 C 5.98026 4.43919 0 0
M  V30 4 C 5.98026 3.4527 0 0
M  V30 5 C 5.12593 2.95946 0 0
M  V30 6 C 4.27161 3.4527 0 0
M  V30 7 O 4.27161 4.43919 0 0
M  V30 8 O 3.41729 2.95946 0 0
M  V30 9 C 2.56297 3.4527 0 0
M  V30 10 C 1.70864 2.95946 0 0
M  V30 11 O 0.854322 3.4527 0 0
M  V30 12 C 0.854322 4.43919 0 0
M  V30 13 C 1.70864 4.93243 0 0
M  V30 14 C 2.56297 4.43919 0 0
M  V30 15 O 3.41729 4.93243 0 0
M  V30 16 O 1.70864 5.91892 0 0
M  V30 17 O 2.85722e-15 4.93243 0 0
M  V30 18 C -0.854322 4.43919 0 0
M  V30 19 C -0.854322 3.4527 0 0
M  V30 20 C -1.70864 2.95946 0 0
M  V30 21 C -2.56297 3.4527 0 0
M  V30 22 C -2.56297 4.43919 0 0
M  V30 23 C -1.70864 4.93243 0 0
M  V30 24 C -1.2154 5.78675 0 0
M  V30 25 C -2.20189 5.78675 0 0
M  V30 26 O -1.70864 6.64108 0 0
M  V30 27 C -3.41729 4.93243 0 0
M  V30 28 C -4.27161 4.43919 0 0
M  V30 29 C -4.27161 3.4527 0 0
M  V30 30 C -3.41729 2.95946 0 0
M  V30 31 C -3.41729 1.97297 0 0
M  V30 32 C -4.27161 1.47973 0 0
M  V30 33 C -5.12593 1.97297 0 0
M  V30 34 C -5.98026 1.47973 0 0
M  V30 35 C -5.98026 0.493243 0 0
M  V30 36 C -6.83458 1.12808e-14 0 0
M  V30 37 C -7.6889 0.493243 0 0
M  V30 38 C -7.6889 1.47973 0 0
M  V30 39 C -6.83458 1.97297 0 0
M  V30 40 C -6.83458 2.95946 0 0
M  V30 41 C -5.98026 3.4527 0 0
M  V30 42 C -5.12593 2.95946 0 0
M  V30 43 C -5.12593 4.93243 0 0
M  V30 44 O -7.6889 3.4527 0 0
M  V30 45 C -7.6889 2.46622 0 0
M  V30 46 O -8.54322 1.97297 0 0
M  V30 47 C -7.32782 -0.854322 0 0
M  V30 48 C -6.34134 -0.854322 0 0
M  V30 49 C -5.12593 3.94595 0 0
M  V30 50 C -2.56297 2.46622 0 0
M  V30 51 C 1.70864 1.97297 0 0
M  V30 52 O 0.854322 1.47973 0 0
M  V30 53 C 0.854322 0.493243 0 0
M  V30 54 C 1.70864 1.67021e-15 0 0
M  V30 55 C 1.70864 -0.986486 0 0
M  V30 56 C 0.854322 -1.47973 0 0
M  V30 57 C -5.71444e-16 -0.986486 0 0
M  V30 58 O 0 -0 0 0
M  V30 59 C -0.854322 -1.47973 0 0
M  V30 60 O -0.854322 -2.46622 0 0
M  V30 61 O 0.854322 -2.46622 0 0
M  V30 62 O 2.56297 -1.47973 0 0
M  V30 63 O 2.56297 0.493243 0 0
M  V30 64 O 5.12593 1.97297 0 0
M  V30 65 O 6.83458 2.95946 0 0
M  V30 66 O 6.83458 4.93243 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 66
M  V30 6 1 4 5
M  V30 7 1 4 65
M  V30 8 1 5 6
M  V30 9 1 5 64
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 51
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 50
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 42
M  V30 39 1 29 30
M  V30 40 1 29 49
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 32 33
M  V30 44 1 33 42
M  V30 45 2 33 34
M  V30 46 1 34 39
M  V30 47 1 34 35
M  V30 48 1 35 36
M  V30 49 1 36 37
M  V30 50 1 36 47
M  V30 51 1 36 48
M  V30 52 1 37 38
M  V30 53 1 38 39
M  V30 54 1 39 40
M  V30 55 1 39 45
M  V30 56 1 40 41
M  V30 57 1 40 44
M  V30 58 1 41 42
M  V30 59 1 42 43
M  V30 60 1 45 46
M  V30 61 1 51 52
M  V30 62 1 52 53
M  V30 63 1 53 58
M  V30 64 1 53 54
M  V30 65 1 54 55
M  V30 66 1 54 63
M  V30 67 1 55 56
M  V30 68 1 55 62
M  V30 69 1 56 57
M  V30 70 1 56 61
M  V30 71 1 57 58
M  V30 72 1 57 59
M  V30 73 1 59 60
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