CAS号:91174-19-5-丝瓜甙B - Lucyoside B-科华智慧

1. 主信息

英文名:	Lucyoside B
中文名:	丝瓜甙B
CAS编号:	91174-19-5
化学分子式：	C₄₂H₆₈O₁₅
化学分子量：	813.0 g/mol
SMILES：	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
来源：	瓜子金
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	10mg	HPLC≥99%	3360	点击购买	-20℃	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

[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

4.2 InChl

InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(52)30(50)28(48)24(18-44)55-35)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)56-34-31(51)29(49)27(47)23(17-43)54-34/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1

4.3 InChlKey

ZUILGDNVKPMVIA-QDZACNFGSA-N

4.4 Canonical SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

4.5 lsomeric SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C

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 4.10603 -2.66481 0 0
M  V30 2 C 3.40998 -1.96875 0 0
M  V30 3 C 2.55748 -1.47656 0 0
M  V30 4 C 2.55748 -0.492188 0 0
M  V30 5 C 3.40998 -4.80865e-15 0 0
M  V30 6 C 3.40998 0.984375 0 0
M  V30 7 C 4.26247 1.47656 0 0
M  V30 8 C 5.11496 0.984375 0 0
M  V30 9 C 5.11496 -7.86871e-15 0 0
M  V30 10 C 5.96746 -0.492188 0 0
M  V30 11 C 6.81995 -1.04916e-14 0 0
M  V30 12 C 6.81995 0.984375 0 0
M  V30 13 C 5.96746 1.47656 0 0
M  V30 14 C 5.96746 2.46094 0 0
M  V30 15 C 6.81995 2.95312 0 0
M  V30 16 C 7.67244 2.46094 0 0
M  V30 17 C 7.67244 1.47656 0 0
M  V30 18 C 8.52494 0.984375 0 0
M  V30 19 C 9.37743 1.47656 0 0
M  V30 20 C 9.37743 2.46094 0 0
M  V30 21 C 8.52494 2.95312 0 0
M  V30 22 C 9.01713 3.80562 0 0
M  V30 23 C 8.03275 3.80562 0 0
M  V30 24 O 8.52494 4.65811 0 0
M  V30 25 O 10.2299 2.95312 0 0
M  V30 26 C 10.2299 3.9375 0 0
M  V30 27 C 9.37743 4.42969 0 0
M  V30 28 C 9.37743 5.41406 0 0
M  V30 29 C 10.2299 5.90625 0 0
M  V30 30 C 11.0824 5.41406 0 0
M  V30 31 O 11.0824 4.42969 0 0
M  V30 32 C 11.9349 5.90625 0 0
M  V30 33 O 11.9349 6.89062 0 0
M  V30 34 O 10.2299 6.89062 0 0
M  V30 35 O 8.52494 5.90625 0 0
M  V30 36 O 8.52494 3.9375 0 0
M  V30 37 O 10.2299 0.984375 0 0
M  V30 38 C 7.67244 0.492187 0 0
M  V30 39 C 4.26247 2.46094 0 0
M  V30 40 C 4.26247 -0.492188 0 0
M  V30 41 C 4.26247 -1.47656 0 0
M  V30 42 C 5.11496 1.96875 0 0
M  V30 43 C 2.55748 0.492187 0 0
M  V30 44 O 2.55748 1.47656 0 0
M  V30 45 O 1.70499 -2.84148e-15 0 0
M  V30 46 C 0.852494 0.492187 0 0
M  V30 47 C 0.852494 1.47656 0 0
M  V30 48 C 4.26222e-15 1.96875 0 0
M  V30 49 C -0.852494 1.47656 0 0
M  V30 50 C -0.852494 0.492188 0 0
M  V30 51 O -0 -0 0 0
M  V30 52 C -1.70499 2.51361e-15 0 0
M  V30 53 O -2.55748 0.492188 0 0
M  V30 54 O -1.70499 1.96875 0 0
M  V30 55 O 5.46438e-15 2.95313 0 0
M  V30 56 O 1.70499 1.96875 0 0
M  V30 57 C 2.50053 -2.34545 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 41
M  V30 3 1 2 3
M  V30 4 1 2 57
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 5 40
M  V30 8 1 5 6
M  V30 9 1 5 43
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 8 42
M  V30 15 2 9 10
M  V30 16 1 9 40
M  V30 17 1 10 11
M  V30 18 1 11 12
M  V30 19 1 12 17
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 13 39
M  V30 23 1 14 15
M  V30 24 1 15 16
M  V30 25 1 16 21
M  V30 26 1 16 17
M  V30 27 1 17 18
M  V30 28 1 17 38
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 19 37
M  V30 32 1 20 21
M  V30 33 1 20 25
M  V30 34 1 21 22
M  V30 35 1 21 23
M  V30 36 1 23 24
M  V30 37 1 25 26
M  V30 38 1 26 31
M  V30 39 1 26 27
M  V30 40 1 27 28
M  V30 41 1 27 36
M  V30 42 1 28 29
M  V30 43 1 28 35
M  V30 44 1 29 30
M  V30 45 1 29 34
M  V30 46 1 30 31
M  V30 47 1 30 32
M  V30 48 1 32 33
M  V30 49 1 40 41
M  V30 50 2 43 44
M  V30 51 1 43 45
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