CAS号:4291-60-5-田蓟苷 - Tilianin-科华智慧

1. 主信息

英文名:	Tilianin
中文名:	田蓟苷
CAS编号:	4291-60-5
化学分子式：	C₂₂H₂₂O₁₀
化学分子量：	446.4 g/mol
SMILES：	COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	菊花
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	tilianin

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≥95%	1152	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 54 57 0 1 0 0 0 0 0999 V2000 3.1493 0.9957 -0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -1.3183 -0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7449 1.3977 1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0544 3.7100 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 -1.0222 1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 3.1057 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -0.4996 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -5.0328 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -4.4841 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 3.1136 0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 1.3327 0.9812 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8575 2.4513 0.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9084 -0.0394 0.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3765 2.2878 -0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4332 -0.0597 0.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9201 3.3241 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -1.8020 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.9186 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 -3.1798 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -1.4164 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -2.7928 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -3.6805 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 -3.2902 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.9651 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -2.2640 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 0.1045 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9665 -0.1078 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 1.3334 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 0.9025 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 2.3438 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7161 2.1284 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 4.3421 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 1.4837 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 2.4453 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 -0.3243 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 2.3929 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 0.0560 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 3.2309 -2.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 4.3439 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 2.2841 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 3.7275 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 -0.7845 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 2.1968 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 0.1589 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -3.8633 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 -2.6252 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -5.2621 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1543 -1.0401 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 1.5246 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 0.7310 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 3.2703 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3164 4.2027 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4821 4.8316 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2203 5.0108 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 47 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

4.3 InChlKey

NLZCOTZRUWYPTP-MIUGBVLSSA-N

4.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.3923 1 0 0
M  V30 2 O 9.52628 1.5 0 0
M  V30 3 C 8.66025 1 0 0
M  V30 4 C 8.66025 -1.24345e-14 0 0
M  V30 5 C 7.79423 -0.5 0 0
M  V30 6 C 6.9282 -1.19904e-14 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 6.06218 -0.5 0 0
M  V30 10 C 6.06218 -1.5 0 0
M  V30 11 C 5.19615 -2 0 0
M  V30 12 O 5.19615 -3 0 0
M  V30 13 C 4.33013 -1.5 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 C 2.59808 -1.5 0 0
M  V30 16 C 2.59808 -0.5 0 0
M  V30 17 C 3.4641 -4.66294e-15 0 0
M  V30 18 C 4.33013 -0.5 0 0
M  V30 19 O 5.19615 -9.32587e-15 0 0
M  V30 20 O 1.73205 -3.21965e-15 0 0
M  V30 21 C 0.866025 -0.5 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C -3.77476e-15 -2 0 0
M  V30 24 C -0.866025 -1.5 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 O -0 -0 0 0
M  V30 27 C -1.73205 3.44169e-15 0 0
M  V30 28 O -2.59808 -0.5 0 0
M  V30 29 O -1.73205 -2 0 0
M  V30 30 O -5.55112e-15 -3 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 3.4641 -3 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 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 1 6 9
M  V30 9 2 7 8
M  V30 10 1 9 19
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 18
M  V30 16 2 13 14
M  V30 17 1 14 15
M  V30 18 1 14 32
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 20
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 31
M  V30 29 1 23 24
M  V30 30 1 23 30
M  V30 31 1 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
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
半边苏	Common Elsholtzia	Elsholtzia ciliata
大蓟	all-grass of Thistle	Herba Cirsii Japonici;Radix Cirsii Japonici;Herba
大丽花	Aztec Dahlia	Dahlia pinnata [Syn. Dahlia variabilis]
海金沙	spore of Japanese climbing Fern	Spora Lygodii
槲寄生	Colored Mistletoe Herb	Herba Visci
华东椴	Japanese Linden	Tilia japonica
霍香	Wrinkled Gianthyssop	Agastache rugosus
荆芥穗	Schizonepetae Spica	-
菊花	Chrysanthemum Flower	Flos Chrysanthemi
山药	Common Yam Rhizome	Rhizoma Dioscoreae

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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