CAS号:41093-68-9-杨梅酮-3-O-芸香糖苷 - Myricetin-3-O-rutinoside-科华智慧

1. 主信息

英文名:	Myricetin-3-O-rutinoside
中文名:	杨梅酮-3-O-芸香糖苷
CAS编号:	41093-68-9
化学分子式：	C₂₇H₃₀O₁₇
化学分子量：	626.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	2800	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	5200	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 74 78 0 1 0 0 0 0 0999 V2000 0.6080 0.9168 1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 2.9681 -0.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 3.2020 -0.9459 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 4.1814 2.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 2.4308 2.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.2699 2.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -0.2649 3.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 4.4740 -3.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 2.0966 -4.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 0.2689 -3.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 -2.1588 -0.5416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -0.9954 3.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -1.0951 3.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -2.3766 -0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -0.1990 -2.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -4.7786 -1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 -2.6752 -2.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 2.2793 2.1387 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0218 2.8505 2.0803 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9844 1.9974 2.9067 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8465 0.5149 2.5606 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1891 3.5601 -2.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7338 3.6680 -1.0054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3466 2.1372 -2.9671 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7877 1.6497 -2.8126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3819 0.0771 2.5628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3519 3.0450 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 1.8442 -1.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7369 1.5087 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -1.5295 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -1.9215 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -1.3486 2.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -1.6151 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -2.1189 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -2.0077 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 -1.4762 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -2.2640 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -3.3674 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 -1.0573 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -1.7337 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -2.1267 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -1.2441 -2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -3.5542 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -2.4925 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 2.3340 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 2.8978 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 2.1590 3.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 0.3066 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 3.8557 -2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 4.7258 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 1.4628 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 2.1861 -3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 0.1045 3.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 4.0929 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 2.5832 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 1.1808 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 2.1861 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 0.4826 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 1.6451 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6948 4.1501 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 3.3775 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 -0.0900 4.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 4.3245 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 2.7297 -4.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 0.0059 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -2.5684 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -4.1964 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -0.0794 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -1.6283 1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -1.0599 3.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6011 -2.2314 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -0.3508 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -5.3883 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -2.0097 -3.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 60 1 0 0 0 0 5 20 1 0 0 0 0 5 61 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 62 1 0 0 0 0 8 22 1 0 0 0 0 8 63 1 0 0 0 0 9 24 1 0 0 0 0 9 64 1 0 0 0 0 10 25 1 0 0 0 0 10 65 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 12 32 2 0 0 0 0 13 36 1 0 0 0 0 13 70 1 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 42 1 0 0 0 0 15 72 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 44 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 23 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 25 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 35 37 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 43 1 0 0 0 0 38 67 1 0 0 0 0 39 42 2 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0 42 44 1 0 0 0 0 43 44 2 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(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/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1

4.3 InChlKey

QCIILLDRJZPUDI-PHTGNFSXSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)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 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 1 0 0
M  V30 2 C 8.66025 -4.04676e-14 0 0
M  V30 3 C 9.52628 -0.5 0 0
M  V30 4 C 9.52628 -1.5 0 0
M  V30 5 C 8.66025 -2 0 0
M  V30 6 C 7.79423 -1.5 0 0
M  V30 7 O 7.79423 -0.5 0 0
M  V30 8 O 6.9282 -2 0 0
M  V30 9 C 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -2 0 0
M  V30 11 C 5.19615 -3 0 0
M  V30 12 C 4.33013 -3.5 0 0
M  V30 13 C 3.4641 -3 0 0
M  V30 14 C 3.4641 -2 0 0
M  V30 15 O 4.33013 -1.5 0 0
M  V30 16 O 2.59808 -1.5 0 0
M  V30 17 C 2.59808 -0.5 0 0
M  V30 18 C 1.73205 -2.05391e-15 0 0
M  V30 19 O 1.73205 1 0 0
M  V30 20 C 2.59808 1.5 0 0
M  V30 21 C 2.59808 2.5 0 0
M  V30 22 C 3.4641 3 0 0
M  V30 23 C 4.33013 2.5 0 0
M  V30 24 C 4.33013 1.5 0 0
M  V30 25 C 3.4641 1 0 0
M  V30 26 C 3.4641 -2.33147e-15 0 0
M  V30 27 O 4.33013 -0.5 0 0
M  V30 28 O 5.19615 1 0 0
M  V30 29 O 3.4641 4 0 0
M  V30 30 C 0.866025 -0.5 0 0
M  V30 31 C 0.866025 -1.5 0 0
M  V30 32 C 5.5782e-16 -2 0 0
M  V30 33 C -0.866025 -1.5 0 0
M  V30 34 C -0.866025 -0.5 0 0
M  V30 35 C 0 -0 0 0
M  V30 36 O -1.73205 2.05391e-15 0 0
M  V30 37 O -1.73205 -2 0 0
M  V30 38 O -9.39627e-16 -3 0 0
M  V30 39 O 2.59808 -3.5 0 0
M  V30 40 O 4.33013 -4.5 0 0
M  V30 41 O 6.06218 -3.5 0 0
M  V30 42 O 8.66025 -3 0 0
M  V30 43 O 10.3923 -2 0 0
M  V30 44 O 10.3923 -5.22915e-14 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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 1 5 6
M  V30 9 1 5 42
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 41
M  V30 18 1 12 13
M  V30 19 1 12 40
M  V30 20 1 13 14
M  V30 21 1 13 39
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 26
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 30
M  V30 29 1 19 20
M  V30 30 1 20 25
M  V30 31 2 20 21
M  V30 32 1 21 22
M  V30 33 2 22 23
M  V30 34 1 22 29
M  V30 35 1 23 24
M  V30 36 2 24 25
M  V30 37 1 24 28
M  V30 38 1 25 26
M  V30 39 2 26 27
M  V30 40 1 30 35
M  V30 41 2 30 31
M  V30 42 1 31 32
M  V30 43 2 32 33
M  V30 44 1 32 38
M  V30 45 1 33 34
M  V30 46 1 33 37
M  V30 47 2 34 35
M  V30 48 1 34 36
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

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