CAS号:152580-79-5-醉鱼草皂苷IVb - Buddlejasaponin Ivb-科华智慧

1. 主信息

英文名:	Buddlejasaponin Ivb
中文名:	醉鱼草皂苷IVb
CAS编号:	152580-79-5
化学分子式：	C₄₈H₇₈O₁₈
化学分子量：	943.1 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)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
来源：	风轮菜麻叶风轮菜灯笼草
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	480	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,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]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C48H78O18/c1-22-31(54)38(65-40-36(59)34(57)32(55)25(18-49)62-40)39(66-41-37(60)35(58)33(56)26(19-50)63-41)42(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)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-/m1/s1

4.3 InChlKey

CXSXBHMYYCPTHP-QZXFRBLOSA-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)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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 2.56297 -1.47973 0 0
M  V30 2 C 2.56297 -0.493243 0 0
M  V30 3 C 1.70864 -1.64283e-16 0 0
M  V30 4 C 1.70864 0.986486 0 0
M  V30 5 C 2.56297 1.47973 0 0
M  V30 6 C 3.41729 0.986486 0 0
M  V30 7 O 3.41729 5.4761e-16 0 0
M  V30 8 O 4.27161 1.47973 0 0
M  V30 9 C 5.12593 0.986486 0 0
M  V30 10 C 5.12593 1.2595e-15 0 0
M  V30 11 C 5.98026 -0.493243 0 0
M  V30 12 C 6.83458 1.09522e-15 0 0
M  V30 13 C 6.83458 0.986486 0 0
M  V30 14 C 5.98026 1.47973 0 0
M  V30 15 C 5.48701 2.33405 0 0
M  V30 16 C 6.4735 2.33405 0 0
M  V30 17 O 7.45999 2.33405 0 0
M  V30 18 C 7.6889 1.47973 0 0
M  V30 19 C 8.54322 0.986486 0 0
M  V30 20 C 8.54322 1.80711e-15 0 0
M  V30 21 C 7.6889 -0.493243 0 0
M  V30 22 C 7.6889 -1.47973 0 0
M  V30 23 C 8.54322 -1.97297 0 0
M  V30 24 C 9.39755 -1.47973 0 0
M  V30 25 C 10.2519 -1.97297 0 0
M  V30 26 C 10.2519 -2.95946 0 0
M  V30 27 C 11.1062 -3.4527 0 0
M  V30 28 C 11.9605 -2.95946 0 0
M  V30 29 C 11.9605 -1.97297 0 0
M  V30 30 C 11.1062 -1.47973 0 0
M  V30 31 C 11.1062 -0.493243 0 0
M  V30 32 C 10.2519 1.64283e-15 0 0
M  V30 33 C 9.39755 -0.493243 0 0
M  V30 34 C 9.39755 1.47973 0 0
M  V30 35 O 11.9605 2.35472e-15 0 0
M  V30 36 C 11.9605 -0.986486 0 0
M  V30 37 O 12.8148 -1.47973 0 0
M  V30 38 C 11.5994 -4.30703 0 0
M  V30 39 C 10.6129 -4.30703 0 0
M  V30 40 C 9.39755 0.493243 0 0
M  V30 41 C 6.83458 -0.986486 0 0
M  V30 42 O 2.56297 2.46622 0 0
M  V30 43 C 3.41729 2.95946 0 0
M  V30 44 C 3.41729 3.94595 0 0
M  V30 45 C 4.27161 4.43919 0 0
M  V30 46 C 5.12593 3.94595 0 0
M  V30 47 C 5.12593 2.95946 0 0
M  V30 48 O 4.27161 2.46622 0 0
M  V30 49 C 5.98026 2.46622 0 0
M  V30 50 O 6.83458 2.95946 0 0
M  V30 51 O 5.98026 4.43919 0 0
M  V30 52 O 4.27161 5.42568 0 0
M  V30 53 O 2.56297 4.43919 0 0
M  V30 54 O 0.854322 1.47973 0 0
M  V30 55 C 5.32937e-16 0.986486 0 0
M  V30 56 C -0.854322 1.47973 0 0
M  V30 57 C -1.70864 0.986486 0 0
M  V30 58 C -1.70864 1.64283e-16 0 0
M  V30 59 C -0.854322 -0.493243 0 0
M  V30 60 O 0 0 0 0
M  V30 61 C -0.854322 -1.47973 0 0
M  V30 62 O -1.70864 -1.97297 0 0
M  V30 63 O -2.56297 -0.493243 0 0
M  V30 64 O -2.56297 1.47973 0 0
M  V30 65 O -0.854322 2.46622 0 0
M  V30 66 O 0.854322 -0.493243 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 54
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 42 43
M  V30 51 1 43 48
M  V30 52 1 43 44
M  V30 53 1 44 45
M  V30 54 1 44 53
M  V30 55 1 45 46
M  V30 56 1 45 52
M  V30 57 1 46 47
M  V30 58 1 46 51
M  V30 59 1 47 48
M  V30 60 1 47 49
M  V30 61 1 49 50
M  V30 62 1 54 55
M  V30 63 1 55 60
M  V30 64 1 55 56
M  V30 65 1 56 57
M  V30 66 1 56 65
M  V30 67 1 57 58
M  V30 68 1 57 64
M  V30 69 1 58 59
M  V30 70 1 58 63
M  V30 71 1 59 60
M  V30 72 1 59 61
M  V30 73 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)

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