CAS号:20316-62-5-椴树苷 - Tiliroside-科华智慧

1. 主信息

英文名:	Tiliroside
中文名:	椴树苷
CAS编号:	20316-62-5
化学分子式：	C₃₀H₂₆O₁₃
化学分子量：	594.5 g/mol
SMILES：	C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
来源：	白头翁番薯益母草板栗宽叶鼠麴草
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	tiliroside

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%	300	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 69 73 0 1 0 0 0 0 0999 V2000 1.8604 -1.8501 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 0.0466 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -4.7497 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -3.7854 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -0.8511 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -2.7814 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 2.6718 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -0.6680 2.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -4.0514 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -0.2766 2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 3.5317 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 3.8827 -2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8706 1.5494 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -3.7764 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4572 -2.9473 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9771 -2.8832 -0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2587 -1.7387 0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9847 -0.9735 0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6703 -3.6700 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 0.7824 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 1.8912 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.3333 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.1582 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -3.0916 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 2.2895 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 2.4134 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 0.8178 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 3.0895 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -2.0589 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 3.3324 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 1.9885 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 1.6193 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 2.7530 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 3.8263 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 2.4824 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 3.4013 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -2.1378 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -1.1688 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -0.3498 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 -1.0953 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 0.5678 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 -0.1777 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8942 0.6538 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -4.3119 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -2.6340 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -2.4172 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -2.0576 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -0.5183 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -4.1322 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -4.4542 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -5.4124 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -4.0648 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 -0.0799 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 3.9718 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.2559 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 3.6731 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 1.2811 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 1.3606 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 4.5418 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 2.1449 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 -2.9535 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -0.7723 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 4.2699 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3774 3.4821 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -0.3961 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 -1.7346 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 1.2076 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9273 -0.1146 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6054 2.0411 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 17 1 0 0 0 0 5 53 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 27 1 0 0 0 0 10 62 1 0 0 0 0 11 33 1 0 0 0 0 11 63 1 0 0 0 0 12 36 1 0 0 0 0 12 64 1 0 0 0 0 13 43 1 0 0 0 0 13 69 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 37 2 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 34 36 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 40 42 2 0 0 0 0 40 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

4.2 InChl

InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1

4.3 InChlKey

DVGGLGXQSFURLP-VWMSDXGPSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 C 6.9282 4 0 0
M  V30 3 C 7.79423 4.5 0 0
M  V30 4 C 8.66025 4 0 0
M  V30 5 C 8.66025 3 0 0
M  V30 6 C 7.79423 2.5 0 0
M  V30 7 C 7.79423 1.5 0 0
M  V30 8 C 6.9282 1 0 0
M  V30 9 C 6.9282 -2.04281e-14 0 0
M  V30 10 O 7.79423 -0.5 0 0
M  V30 11 O 6.06218 -0.5 0 0
M  V30 12 C 6.06218 -1.5 0 0
M  V30 13 C 5.19615 -2 0 0
M  V30 14 C 5.19615 -3 0 0
M  V30 15 C 4.33013 -3.5 0 0
M  V30 16 C 3.4641 -3 0 0
M  V30 17 C 3.4641 -2 0 0
M  V30 18 O 4.33013 -1.5 0 0
M  V30 19 O 2.59808 -1.5 0 0
M  V30 20 C 2.59808 -0.5 0 0
M  V30 21 C 1.73205 -2.22045e-15 0 0
M  V30 22 O 1.73205 1 0 0
M  V30 23 C 2.59808 1.5 0 0
M  V30 24 C 2.59808 2.5 0 0
M  V30 25 C 3.4641 3 0 0
M  V30 26 C 4.33013 2.5 0 0
M  V30 27 C 4.33013 1.5 0 0
M  V30 28 C 3.4641 1 0 0
M  V30 29 C 3.4641 -6.88338e-15 0 0
M  V30 30 O 4.33013 -0.5 0 0
M  V30 31 O 5.19615 1 0 0
M  V30 32 O 3.4641 4 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 C 0.866025 -1.5 0 0
M  V30 35 C -3.33067e-15 -2 0 0
M  V30 36 C -0.866025 -1.5 0 0
M  V30 37 C -0.866025 -0.5 0 0
M  V30 38 C 0 0 0 0
M  V30 39 O -1.73205 -2 0 0
M  V30 40 O 2.59808 -3.5 0 0
M  V30 41 O 4.33013 -4.5 0 0
M  V30 42 O 6.06218 -3.5 0 0
M  V30 43 O 7.79423 5.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 43
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 12
M  V30 14 1 12 13
M  V30 15 1 13 18
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 14 42
M  V30 19 1 15 16
M  V30 20 1 15 41
M  V30 21 1 16 17
M  V30 22 1 16 40
M  V30 23 1 17 18
M  V30 24 1 17 19
M  V30 25 1 19 20
M  V30 26 1 20 29
M  V30 27 2 20 21
M  V30 28 1 21 22
M  V30 29 1 21 33
M  V30 30 1 22 23
M  V30 31 1 23 28
M  V30 32 2 23 24
M  V30 33 1 24 25
M  V30 34 2 25 26
M  V30 35 1 25 32
M  V30 36 1 26 27
M  V30 37 2 27 28
M  V30 38 1 27 31
M  V30 39 1 28 29
M  V30 40 2 29 30
M  V30 41 1 33 38
M  V30 42 2 33 34
M  V30 43 1 34 35
M  V30 44 2 35 36
M  V30 45 1 36 37
M  V30 46 1 36 39
M  V30 47 2 37 38
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
草莓	Common Strawberry	Fragaria ananassa
长柔毛委陵菜	Velutinous Cinquefoil	Potentilla griffithii var. velutina
翻白草	all-grass of discolor cinquefoil	Herba Potentillae Discoloris
覆盆子	Rubi Fructus	-
红筷子	Great Willowherb (Firewood)	Chamaenerion angustifolium [Syn. Epilobium angusti
金樱子	fruit of Cherokee Rose	Fructus Rosae laevigatae
龙眼叶	Longan Leaf	Euphoria longan [Syn. Dimocarpus longan]
路边青	Manyflower Glorybower Leaf	Clerodendron cyrtophyllum
桑白皮	Cortex Mori	-
柿蒂	calyx and receptacle of a Persimmon	Calyx Kaki

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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