CAS号:58316-41-9-柴胡皂苷B2 - Saikosaponin B2-科华智慧

1. 主信息

英文名:	Saikosaponin B2
中文名:	柴胡皂苷B2
CAS编号:	58316-41-9
化学分子式：	C₄₂H₆₈O₁₃
化学分子量：	781.0 g/mol
SMILES：	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
来源：	北柴胡竹叶柴胡
结构类型：	三萜类
其它名称或标识：	saikosaponin A saikosaponin B saikosaponin B1 saikosaponin B2 saikosaponin B3

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≥98%	450	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

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1

4.3 InChlKey

WRYJYFCCMSVEPQ-ORAXXRKOSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 55 61 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.27695e-15 2.95161 0 0
M  V30 2 C -0.852057 2.45968 0 0
M  V30 3 C -0.852057 1.47581 0 0
M  V30 4 C -1.70411 0.983871 0 0
M  V30 5 C -2.55617 1.47581 0 0
M  V30 6 C -2.55617 2.45968 0 0
M  V30 7 O -1.70411 2.95161 0 0
M  V30 8 O -3.40823 2.95161 0 0
M  V30 9 C -4.26029 2.45968 0 0
M  V30 10 C -4.26029 1.47581 0 0
M  V30 11 C -5.11234 0.983871 0 0
M  V30 12 C -5.9644 1.47581 0 0
M  V30 13 C -5.9644 2.45968 0 0
M  V30 14 C -5.11234 2.95161 0 0
M  V30 15 C -4.62041 3.80367 0 0
M  V30 16 C -5.60428 3.80367 0 0
M  V30 17 O -6.58815 3.80367 0 0
M  V30 18 C -6.81646 2.95161 0 0
M  V30 19 C -7.66852 2.45968 0 0
M  V30 20 C -7.66852 1.47581 0 0
M  V30 21 C -6.81646 0.983871 0 0
M  V30 22 C -6.81646 -5.24312e-15 0 0
M  V30 23 C -7.66852 -0.491935 0 0
M  V30 24 C -8.52057 -8.3016e-15 0 0
M  V30 25 C -9.37263 -0.491935 0 0
M  V30 26 C -9.37263 -1.47581 0 0
M  V30 27 C -10.2247 -1.96774 0 0
M  V30 28 C -11.0767 -1.47581 0 0
M  V30 29 C -11.0767 -0.491935 0 0
M  V30 30 C -10.2247 -1.31078e-14 0 0
M  V30 31 C -10.2247 0.983871 0 0
M  V30 32 C -9.37263 1.47581 0 0
M  V30 33 C -8.52057 0.983871 0 0
M  V30 34 C -8.52057 2.95161 0 0
M  V30 35 O -11.0767 1.47581 0 0
M  V30 36 C -11.0767 0.491935 0 0
M  V30 37 O -11.9288 -1.92248e-14 0 0
M  V30 38 C -10.7166 -2.8198 0 0
M  V30 39 C -9.73275 -2.8198 0 0
M  V30 40 C -8.52057 1.96774 0 0
M  V30 41 C -5.9644 0.491935 0 0
M  V30 42 O -3.40823 0.983871 0 0
M  V30 43 O -1.70411 -1.09232e-15 0 0
M  V30 44 C -0.852057 -0.491935 0 0
M  V30 45 C -0.852057 -1.47581 0 0
M  V30 46 C -4.36926e-16 -1.96774 0 0
M  V30 47 C 0.852057 -1.47581 0 0
M  V30 48 C 0.852057 -0.491935 0 0
M  V30 49 O 0 -0 0 0
M  V30 50 C 1.70411 6.5539e-16 0 0
M  V30 51 O 2.55617 -0.491935 0 0
M  V30 52 O 1.70411 -1.96774 0 0
M  V30 53 O 1.09232e-15 -2.95161 0 0
M  V30 54 O -1.70411 -1.96774 0 0
M  V30 55 O -2.02078e-15 0.983871 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 55
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
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 11 12
M  V30 17 1 12 21
M  V30 18 1 12 13
M  V30 19 1 12 41
M  V30 20 1 13 14
M  V30 21 1 13 18
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 18 19
M  V30 26 1 19 20
M  V30 27 1 20 33
M  V30 28 1 20 21
M  V30 29 1 20 40
M  V30 30 1 21 22
M  V30 31 2 22 23
M  V30 32 1 23 24
M  V30 33 1 24 33
M  V30 34 2 24 25
M  V30 35 1 25 30
M  V30 36 1 25 26
M  V30 37 1 26 27
M  V30 38 1 27 28
M  V30 39 1 27 38
M  V30 40 1 27 39
M  V30 41 1 28 29
M  V30 42 1 29 30
M  V30 43 1 30 31
M  V30 44 1 30 36
M  V30 45 1 31 32
M  V30 46 1 31 35
M  V30 47 1 32 33
M  V30 48 1 33 34
M  V30 49 1 36 37
M  V30 50 1 43 44
M  V30 51 1 44 49
M  V30 52 1 44 45
M  V30 53 1 45 46
M  V30 54 1 45 54
M  V30 55 1 46 47
M  V30 56 1 46 53
M  V30 57 1 47 48
M  V30 58 1 47 52
M  V30 59 1 48 49
M  V30 60 1 48 50
M  V30 61 1 50 51
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