CAS号:58316-42-0-柴胡皂苷B3 - saikosaponin B3-科华智慧

1. 主信息

英文名:	saikosaponin B3
中文名:	柴胡皂苷B3
CAS编号:	58316-42-0
化学分子式：	C₄₃H₇₂O₁₄
化学分子量：	813.0 g/mol
SMILES：	CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
来源：	-
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	10mg	HPLC≥98%	1120	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1920	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,8S,8aS,12aS,14R,14aR,14bS)-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]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1

4.3 InChlKey

GLQYFMRUYWFXGT-ZGFARVGISA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)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]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)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 57 63 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.21298e-15 2.95312 0 0
M  V30 2 C -0.852494 2.46094 0 0
M  V30 3 C -0.852494 1.47656 0 0
M  V30 4 C -1.70499 0.984375 0 0
M  V30 5 C -2.55748 1.47656 0 0
M  V30 6 C -2.55748 2.46094 0 0
M  V30 7 O -1.70499 2.95312 0 0
M  V30 8 O -3.40998 2.95312 0 0
M  V30 9 C -4.26247 2.46094 0 0
M  V30 10 C -4.26247 1.47656 0 0
M  V30 11 C -5.11496 0.984375 0 0
M  V30 12 C -5.96746 1.47656 0 0
M  V30 13 C -5.96746 2.46094 0 0
M  V30 14 C -5.11496 2.95312 0 0
M  V30 15 C -4.62278 3.80562 0 0
M  V30 16 C -5.60715 3.80562 0 0
M  V30 17 O -6.59153 3.80562 0 0
M  V30 18 C -6.81995 2.95312 0 0
M  V30 19 C -7.67244 2.46094 0 0
M  V30 20 C -7.67244 1.47656 0 0
M  V30 21 C -6.81995 0.984375 0 0
M  V30 22 C -6.81995 -1.26774e-14 0 0
M  V30 23 C -7.67244 -0.492188 0 0
M  V30 24 C -8.52494 -1.61746e-14 0 0
M  V30 25 C -8.52494 0.984375 0 0
M  V30 26 C -9.37743 1.47656 0 0
M  V30 27 C -10.2299 0.984375 0 0
M  V30 28 C -10.2299 -1.92346e-14 0 0
M  V30 29 C -9.37743 -0.492188 0 0
M  V30 30 C -9.37743 -1.47656 0 0
M  V30 31 C -10.2299 -1.96875 0 0
M  V30 32 C -11.0824 -1.47656 0 0
M  V30 33 C -11.0824 -0.492188 0 0
M  V30 34 C -10.7221 -2.82124 0 0
M  V30 35 C -9.73774 -2.82124 0 0
M  V30 36 C -11.0824 0.492187 0 0
M  V30 37 O -11.9349 -2.27318e-14 0 0
M  V30 38 O -11.0824 1.47656 0 0
M  V30 39 C -8.52494 2.95312 0 0
M  V30 40 O -5.96746 -0.492188 0 0
M  V30 41 C -5.11496 -9.61731e-15 0 0
M  V30 42 C -8.52494 1.96875 0 0
M  V30 43 C -5.96746 0.492187 0 0
M  V30 44 O -3.40998 0.984375 0 0
M  V30 45 O -1.70499 -3.06005e-15 0 0
M  V30 46 C -0.852494 -0.492188 0 0
M  V30 47 C -0.852494 -1.47656 0 0
M  V30 48 C 1.85789e-15 -1.96875 0 0
M  V30 49 C 0.852494 -1.47656 0 0
M  V30 50 C 0.852494 -0.492187 0 0
M  V30 51 O 0 -0 0 0
M  V30 52 C 1.70499 2.6229e-15 0 0
M  V30 53 O 2.55748 -0.492187 0 0
M  V30 54 O 1.70499 -1.96875 0 0
M  V30 55 O 4.59008e-15 -2.95313 0 0
M  V30 56 O -1.70499 -1.96875 0 0
M  V30 57 O -3.82507e-15 0.984375 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 57
M  V30 6 1 4 5
M  V30 7 1 4 45
M  V30 8 1 5 6
M  V30 9 1 5 44
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 43
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 25
M  V30 28 1 20 21
M  V30 29 1 20 42
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 40
M  V30 33 2 23 24
M  V30 34 1 24 29
M  V30 35 1 24 25
M  V30 36 1 25 26
M  V30 37 1 25 39
M  V30 38 1 26 27
M  V30 39 1 27 28
M  V30 40 1 27 38
M  V30 41 1 28 33
M  V30 42 1 28 29
M  V30 43 1 28 36
M  V30 44 1 29 30
M  V30 45 1 30 31
M  V30 46 1 31 32
M  V30 47 1 31 34
M  V30 48 1 31 35
M  V30 49 1 32 33
M  V30 50 1 36 37
M  V30 51 1 40 41
M  V30 52 1 45 46
M  V30 53 1 46 51
M  V30 54 1 46 47
M  V30 55 1 47 48
M  V30 56 1 47 56
M  V30 57 1 48 49
M  V30 58 1 48 55
M  V30 59 1 49 50
M  V30 60 1 49 54
M  V30 61 1 50 51
M  V30 62 1 50 52
M  V30 63 1 52 53
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