CAS号:911819-08-4-麦冬皂苷C - ophiopojaponin C-科华智慧

1. 主信息

英文名:	ophiopojaponin C
中文名:	麦冬皂苷C
CAS编号:	911819-08-4
化学分子式：	C₄₆H₇₂O₁₇
化学分子量：	897.1 g/mol
SMILES：	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC(=O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
来源：	麦冬
结构类型：	甾体皂苷及其苷元类
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	5mg	HPLC≥98%	1300	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

补充中

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate

4.2 InChl

InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1

4.3 InChlKey

MQTJXIHSKXORQL-RFMZWHELSA-N

4.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)OC(=O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)OC(=O)C)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 63 71 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.27353 1.77958 0 0
M  V30 2 C -5.29539 1.57166 0 0
M  V30 3 C -4.98637 0.620608 0 0
M  V30 4 C -4.00822 0.412697 0 0
M  V30 5 C -3.33909 1.15584 0 0
M  V30 6 C -2.93235 0.242296 0 0
M  V30 7 C -1.93783 0.346824 0 0
M  V30 8 C -1.72992 1.32497 0 0
M  V30 9 O -2.59595 1.82497 0 0
M  V30 10 C -0.735398 1.4295 0 0
M  V30 11 C -0.328662 0.515955 0 0
M  V30 12 C -1.07181 -0.153176 0 0
M  V30 13 C -0.863895 -1.13132 0 0
M  V30 14 C 0.0871616 -1.44034 0 0
M  V30 15 C 0.830306 -0.77121 0 0
M  V30 16 C 0.622395 0.206938 0 0
M  V30 17 C 1.36554 0.876069 0 0
M  V30 18 C 2.3166 0.567052 0 0
M  V30 19 C 2.52451 -0.411096 0 0
M  V30 20 C 1.78136 -1.08023 0 0
M  V30 21 C 1.98927 -2.05837 0 0
M  V30 22 C 2.94033 -2.36739 0 0
M  V30 23 C 3.68348 -1.69826 0 0
M  V30 24 C 3.47556 -0.720113 0 0
M  V30 25 O 4.63453 -2.00728 0 0
M  V30 26 C 5.37768 -1.33815 0 0
M  V30 27 O 5.16977 -0.359999 0 0
M  V30 28 C 6.32873 -1.64716 0 0
M  V30 29 O 1.24613 -2.7275 0 0
M  V30 30 C 0.295073 -2.41849 0 0
M  V30 31 C 0.0871616 -1.44034 0 0
M  V30 32 C -0.863895 -1.13132 0 0
M  V30 33 C -1.60704 -1.80045 0 0
M  V30 34 C -1.39913 -2.7786 0 0
M  V30 35 O -0.448072 -3.08762 0 0
M  V30 36 C -2.14227 -3.44773 0 0
M  V30 37 O -2.5581 -1.49144 0 0
M  V30 38 O -1.07181 -0.153176 0 0
M  V30 39 C -0.328662 0.515955 0 0
M  V30 40 C 0.622395 0.206938 0 0
M  V30 41 C 1.36554 0.876069 0 0
M  V30 42 C 1.15763 1.85422 0 0
M  V30 43 C 0.206571 2.16323 0 0
M  V30 44 O -0.536573 1.4941 0 0
M  V30 45 O 1.90077 2.52335 0 0
M  V30 46 O 2.3166 0.567052 0 0
M  V30 47 O 0.830306 -0.77121 0 0
M  V30 48 O 0.830306 -0.77121 0 0
M  V30 49 C 0.622395 0.206938 0 0
M  V30 50 C 1.36554 0.876069 0 0
M  V30 51 C 1.15763 1.85422 0 0
M  V30 52 C 0.206571 2.16323 0 0
M  V30 53 C -0.536573 1.4941 0 0
M  V30 54 O -0.328662 0.515955 0 0
M  V30 55 C -1.48763 1.80312 0 0
M  V30 56 O -0.00134035 3.14138 0 0
M  V30 57 O 1.90077 2.52335 0 0
M  V30 58 O 2.3166 0.567052 0 0
M  V30 59 C 1.03822 -1.74936 0 0
M  V30 60 C -1.47854 -1.06672 0 0
M  V30 61 C -3.43235 -0.623729 0 0
M  V30 62 O -3.64811 2.1069 0 0
M  V30 63 C -4.62626 2.31481 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 63
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 9
M  V30 7 1 5 6
M  V30 8 1 5 62
M  V30 9 1 6 7
M  V30 10 1 6 61
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 10
M  V30 15 1 10 11
M  V30 16 1 11 16
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 60
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 15 20
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 19 24
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 20 59
M  V30 31 1 21 22
M  V30 32 1 21 29
M  V30 33 1 22 23
M  V30 34 1 23 24
M  V30 35 1 23 25
M  V30 36 1 25 26
M  V30 37 2 26 27
M  V30 38 1 26 28
M  V30 39 1 29 30
M  V30 40 1 30 35
M  V30 41 1 30 31
M  V30 42 1 31 32
M  V30 43 1 31 48
M  V30 44 1 32 33
M  V30 45 1 32 38
M  V30 46 1 33 34
M  V30 47 1 33 37
M  V30 48 1 34 35
M  V30 49 1 34 36
M  V30 50 1 38 39
M  V30 51 1 39 44
M  V30 52 1 39 40
M  V30 53 1 40 41
M  V30 54 1 40 47
M  V30 55 1 41 42
M  V30 56 1 41 46
M  V30 57 1 42 43
M  V30 58 1 42 45
M  V30 59 1 43 44
M  V30 60 1 48 49
M  V30 61 1 49 54
M  V30 62 1 49 50
M  V30 63 1 50 51
M  V30 64 1 50 58
M  V30 65 1 51 52
M  V30 66 1 51 57
M  V30 67 1 52 53
M  V30 68 1 52 56
M  V30 69 1 53 54
M  V30 70 1 53 55
M  V30 71 1 62 63
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型