CAS号:552-57-8-异野漆树苷 - Isorhoifolin-科华智慧

1. 主信息

英文名:	Isorhoifolin
中文名:	异野漆树苷
CAS编号:	552-57-8
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	apigenin-7-O-rutinoside

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%	1472	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

-1 -2 -3 71 75 0 1 0 0 0 0 0999 V2000 3.0522 0.4053 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -4.3438 1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -1.9748 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -1.7789 -1.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6840 0.7418 -1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7996 2.7232 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 2.9921 -1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 -4.0727 2.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 -3.4500 0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1699 -4.7132 -1.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 1.4756 -0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 6.0777 0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 5.2959 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 -2.5552 -1.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -0.7403 -0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9240 -0.6748 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2616 0.6289 -1.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6891 1.8373 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1771 -3.0689 1.9294 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3234 -3.1109 1.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9809 -3.3342 0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5118 -4.6179 -0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2186 1.6238 -0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0103 -4.5852 -0.2264 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0910 -1.9773 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -5.9057 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 3.0757 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 2.1078 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 4.4032 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 2.4705 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 4.7690 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 3.7970 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 4.1519 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 1.8053 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 3.0455 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 0.6623 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.6460 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 -0.4083 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 -0.4342 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2917 -1.4884 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -1.5013 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -0.7663 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -0.7511 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 0.6113 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 2.0411 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.1055 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -3.0813 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -2.4845 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -5.4862 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 1.5969 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -3.8013 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 -1.9550 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -2.8790 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6376 -5.8713 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -6.1287 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -6.7348 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 -1.7242 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -0.0452 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 3.7384 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -4.9097 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -3.6424 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -5.6003 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 1.0605 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 5.1531 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6007 3.3063 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 6.2120 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6795 1.4467 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -0.4229 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1221 -0.4349 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -2.3170 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2961 -2.3976 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 57 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 23 1 0 0 0 0 6 27 1 0 0 0 0 7 18 1 0 0 0 0 7 59 1 0 0 0 0 8 19 1 0 0 0 0 8 60 1 0 0 0 0 9 21 1 0 0 0 0 9 61 1 0 0 0 0 10 22 1 0 0 0 0 10 62 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 33 2 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 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 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

4.3 InChlKey

FKIYLTVJPDLUDL-SLNHTJRHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.2583 1.5 0 0
M  V30 2 C 11.2583 0.5 0 0
M  V30 3 C 12.1244 2.10387e-14 0 0
M  V30 4 C 12.1244 -1 0 0
M  V30 5 C 11.2583 -1.5 0 0
M  V30 6 C 10.3923 -1 0 0
M  V30 7 O 10.3923 1.85407e-14 0 0
M  V30 8 O 9.52628 -1.5 0 0
M  V30 9 C 8.66025 -1 0 0
M  V30 10 C 7.79423 -1.5 0 0
M  V30 11 C 7.79423 -2.5 0 0
M  V30 12 C 6.9282 -3 0 0
M  V30 13 C 6.06218 -2.5 0 0
M  V30 14 C 6.06218 -1.5 0 0
M  V30 15 O 6.9282 -1 0 0
M  V30 16 O 5.19615 -1 0 0
M  V30 17 C 4.33013 -1.5 0 0
M  V30 18 C 4.33013 -2.5 0 0
M  V30 19 C 3.4641 -3 0 0
M  V30 20 C 2.59808 -2.5 0 0
M  V30 21 C 2.59808 -1.5 0 0
M  V30 22 C 3.4641 -1 0 0
M  V30 23 O 1.73205 -1 0 0
M  V30 24 C 0.866025 -1.5 0 0
M  V30 25 C 0.866025 -2.5 0 0
M  V30 26 C 1.73205 -3 0 0
M  V30 27 O 1.73205 -4 0 0
M  V30 28 C 1.44222e-15 -1 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -1.73205 -1 0 0
M  V30 31 C -1.73205 -6.93889e-15 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C 0 -0 0 0
M  V30 34 O -2.59808 0.5 0 0
M  V30 35 O 3.4641 -4 0 0
M  V30 36 O 5.19615 -3 0 0
M  V30 37 O 6.9282 -4 0 0
M  V30 38 O 8.66025 -3 0 0
M  V30 39 O 11.2583 -2.5 0 0
M  V30 40 O 12.9904 -1.5 0 0
M  V30 41 O 12.9904 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 41
M  V30 6 1 4 5
M  V30 7 1 4 40
M  V30 8 1 5 6
M  V30 9 1 5 39
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 38
M  V30 18 1 12 13
M  V30 19 1 12 37
M  V30 20 1 13 14
M  V30 21 1 13 36
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 35
M  V30 30 1 20 26
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 2 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 2 26 27
M  V30 39 1 28 33
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 31 32
M  V30 44 1 31 34
M  V30 45 2 32 33
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
薄荷	Mentha, Peppermint	herba Menthae
水母雪莲花	Medusa Saussurea	Saussurea medusa
野菊	Indian Wild Chrysanthemum Equivalent plant: Chrysa	Chrysanthemum indicum

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