CAS号:26544-34-3-芹菜苷 - Apiin-科华智慧

1. 主信息

英文名:	Apiin
中文名:	芹菜苷
CAS编号:	26544-34-3
化学分子式：	C₂₆H₂₈O₁₄
化学分子量：	564.5 g/mol
SMILES：	C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
来源：	旱芹
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	6''-acetylapiin apiin

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%	512	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 72 0 1 0 0 0 0 0999 V2000 2.9134 1.4834 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 2.2481 1.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -1.8627 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 5.1991 1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 4.4923 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 1.3722 -0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -0.5358 0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.3047 -1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 5.5394 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -4.4711 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -0.5631 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -4.7158 0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -4.6324 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4728 2.0683 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 0.4856 -0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2015 4.3001 0.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8145 3.6086 -0.6107 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9720 0.2542 -1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7586 2.6076 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7342 -0.9962 -0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9141 -0.7929 -0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7849 -2.1879 -0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0284 3.1191 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 5.0504 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -3.4170 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.2386 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -0.5619 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -2.6331 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -1.2832 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.3571 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.6758 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -3.4112 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -1.2533 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 -2.5908 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 -0.3822 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 -0.7878 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.8512 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5493 0.0351 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 1.6739 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3929 1.2659 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 0.8041 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 3.0756 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.1927 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 3.0579 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -0.7953 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -1.0612 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.4591 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 2.5512 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 3.3988 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 4.4031 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 5.9114 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 -3.7455 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -3.2274 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 5.5826 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 5.1332 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 1.1894 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 -1.4906 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 6.0162 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -4.1739 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 0.5223 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -3.1712 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 -3.1283 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -5.1088 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 -1.7288 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 1.1906 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 -0.2919 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 2.6308 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2637 1.6297 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 57 1 0 0 0 0 9 24 1 0 0 0 0 9 58 1 0 0 0 0 10 25 1 0 0 0 0 10 59 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

4.3 InChlKey

NTDLXWMIWOECHG-YRCFQSNFSA-N

4.4 Canonical SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

4.5 lsomeric SMILES

C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.4795 -0.836408 0 0
M  V30 2 C -4.9795 -1.70243 0 0
M  V30 3 C -5.95765 -1.49452 0 0
M  V30 4 C -6.06218 -0.5 0 0
M  V30 5 O -5.14863 -0.0932634 0 0
M  V30 6 O -6.9282 -7.21645e-15 0 0
M  V30 7 C -6.9282 1 0 0
M  V30 8 C -7.79423 1.5 0 0
M  V30 9 C -7.79423 2.5 0 0
M  V30 10 C -6.9282 3 0 0
M  V30 11 O -6.06218 2.5 0 0
M  V30 12 C -6.06218 1.5 0 0
M  V30 13 O -5.19615 1 0 0
M  V30 14 C -4.33013 1.5 0 0
M  V30 15 C -4.33013 2.5 0 0
M  V30 16 C -3.4641 3 0 0
M  V30 17 C -2.59808 2.5 0 0
M  V30 18 C -2.59808 1.5 0 0
M  V30 19 C -3.4641 1 0 0
M  V30 20 O -1.73205 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -0.866025 2.5 0 0
M  V30 23 C -1.73205 3 0 0
M  V30 24 O -1.73205 4 0 0
M  V30 25 C -1.60982e-15 1 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 1.73205 1 0 0
M  V30 28 C 1.73205 1.60982e-15 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O 2.59808 -0.5 0 0
M  V30 32 O -3.4641 4 0 0
M  V30 33 C -6.9282 4 0 0
M  V30 34 O -7.79423 4.5 0 0
M  V30 35 O -8.66025 3 0 0
M  V30 36 O -8.66025 1 0 0
M  V30 37 O -6.70079 -2.16365 0 0
M  V30 38 C -5.08403 -2.69696 0 0
M  V30 39 O -4.27501 -3.28474 0 0
M  V30 40 O -4.17048 -2.29022 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 5
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 38
M  V30 5 1 2 40
M  V30 6 1 3 4
M  V30 7 1 3 37
M  V30 8 1 4 5
M  V30 9 1 4 6
M  V30 10 1 6 7
M  V30 11 1 7 12
M  V30 12 1 7 8
M  V30 13 1 8 9
M  V30 14 1 8 36
M  V30 15 1 9 10
M  V30 16 1 9 35
M  V30 17 1 10 11
M  V30 18 1 10 33
M  V30 19 1 11 12
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 2 16 17
M  V30 26 1 16 32
M  V30 27 1 17 23
M  V30 28 1 17 18
M  V30 29 2 18 19
M  V30 30 1 18 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 25
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 25 30
M  V30 37 2 25 26
M  V30 38 1 26 27
M  V30 39 2 27 28
M  V30 40 1 28 29
M  V30 41 1 28 31
M  V30 42 2 29 30
M  V30 43 1 33 34
M  V30 44 1 38 39
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