CAS号:131189-57-6-山茱萸新苷I - Cornuside-科华智慧

1. 主信息

英文名:	Cornuside
中文名:	山茱萸新苷I
CAS编号:	131189-57-6
化学分子式：	C₂₄H₃₀O₁₄
化学分子量：	542.5 g/mol
SMILES：	COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O
来源：	山茱萸
结构类型：	单萜类
其它名称或标识：	cornuside

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%	1200	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

-1 -2 -3 68 70 0 1 0 0 0 0 0999 V2000 -1.9074 0.0062 -0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 0.7696 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -1.9539 0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 2.1668 1.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 4.4868 0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9580 3.6816 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 -0.0650 -1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 -1.4563 -0.9606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -2.1029 2.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -4.1116 2.9356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8089 -1.0255 -2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 1.9433 2.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 3.1461 -1.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 3.6285 1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -2.1125 -1.1661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0274 -2.2522 -0.0913 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5022 2.2006 0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9999 0.7750 0.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6486 3.1307 0.7986 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8385 2.9787 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2942 -1.3475 -0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2055 1.5036 -0.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1280 -3.2268 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -2.5754 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 1.3183 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -3.4212 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -2.4341 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -2.5920 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -3.0426 2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -3.7302 -3.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -0.7598 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 -2.4169 3.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 0.3967 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0048 1.2427 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 0.6359 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.7208 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 2.3278 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 2.5667 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -1.4942 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 -1.2552 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 2.5815 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 0.3414 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.9568 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 3.4327 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -1.3509 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 1.0645 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -3.4881 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -4.1758 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 1.6806 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2306 1.8364 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -4.1597 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -2.6875 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -3.3113 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -2.2956 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 1.8289 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 4.6672 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1879 3.2773 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 -3.0373 -3.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -4.6923 -3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2961 -0.1599 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 -2.5298 4.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -3.3279 3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -1.5883 3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 1.0616 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -0.0060 0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 1.2585 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 2.8277 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 3.6356 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 19 1 0 0 0 0 5 56 1 0 0 0 0 6 20 1 0 0 0 0 6 57 1 0 0 0 0 7 25 1 0 0 0 0 7 60 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 10 29 2 0 0 0 0 11 31 2 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 37 1 0 0 0 0 13 67 1 0 0 0 0 14 38 1 0 0 0 0 14 68 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 26 1 0 0 0 0 15 39 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

4.2 InChl

InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1

4.3 InChlKey

SMTKSCGLXONVGL-UPIRYGIPSA-N

4.4 Canonical SMILES

COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 38 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 5 0 0
M  V30 2 O -2.59808 4.5 0 0
M  V30 3 C -2.59808 3.5 0 0
M  V30 4 O -3.4641 3 0 0
M  V30 5 C -1.73205 3 0 0
M  V30 6 C -0.866025 3.5 0 0
M  V30 7 O -3.33067e-15 3 0 0
M  V30 8 C -1.55431e-15 2 0 0
M  V30 9 C -0.866025 1.5 0 0
M  V30 10 C -1.73205 2 0 0
M  V30 11 C -2.59808 1.5 0 0
M  V30 12 C -3.4641 2 0 0
M  V30 13 O -4.33013 1.5 0 0
M  V30 14 C -5.19615 2 0 0
M  V30 15 O -5.19615 3 0 0
M  V30 16 C -6.06218 1.5 0 0
M  V30 17 C -6.06218 0.5 0 0
M  V30 18 C -6.9282 -3.10862e-14 0 0
M  V30 19 C -7.79423 0.5 0 0
M  V30 20 C -7.79423 1.5 0 0
M  V30 21 C -6.9282 2 0 0
M  V30 22 O -8.66025 2 0 0
M  V30 23 O -8.66025 -3.86358e-14 0 0
M  V30 24 O -6.9282 -1 0 0
M  V30 25 C -0.866025 0.5 0 0
M  V30 26 C -1.73205 -3.77476e-15 0 0
M  V30 27 O 0.866025 1.5 0 0
M  V30 28 C 0.866025 0.5 0 0
M  V30 29 C 1.73205 6.66134e-16 0 0
M  V30 30 C 1.73205 -1 0 0
M  V30 31 C 0.866025 -1.5 0 0
M  V30 32 C 3.88578e-16 -1 0 0
M  V30 33 O 0 -0 0 0
M  V30 34 C -0.866025 -1.5 0 0
M  V30 35 O -0.866025 -2.5 0 0
M  V30 36 O 0.866025 -2.5 0 0
M  V30 37 O 2.59808 -1.5 0 0
M  V30 38 O 2.59808 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 27
M  V30 11 1 9 10
M  V30 12 1 9 25
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
M  V30 23 1 18 24
M  V30 24 1 19 20
M  V30 25 1 19 23
M  V30 26 2 20 21
M  V30 27 1 20 22
M  V30 28 2 25 26
M  V30 29 1 27 28
M  V30 30 1 28 33
M  V30 31 1 28 29
M  V30 32 1 29 30
M  V30 33 1 29 38
M  V30 34 1 30 31
M  V30 35 1 30 37
M  V30 36 1 31 32
M  V30 37 1 31 36
M  V30 38 1 32 33
M  V30 39 1 32 34
M  V30 40 1 34 35
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