CAS号:28978-02-1-大蓟苷;柳穿鱼叶苷 - Pectolinaroside-科华智慧

1. 主信息

英文名:	Pectolinaroside
中文名:	大蓟苷;柳穿鱼叶苷
CAS编号:	28978-02-1
化学分子式：	C₂₉H₃₄O₁₅
化学分子量：	622.6 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
来源：	蓟西藏珊瑚苣苔百蕊草
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one pectolinarin

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%	480	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 78 82 0 1 0 0 0 0 0999 V2000 2.1604 1.4977 -0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -0.8756 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -2.5610 -2.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 1.8711 -3.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 3.3399 -1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 2.7625 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 4.6080 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -4.4575 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -4.3333 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -3.5188 1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.8045 3.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 1.0705 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.0351 3.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 -1.8855 3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2411 0.9495 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 1.4682 -1.9494 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0744 1.8225 -2.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3489 3.1775 -1.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7253 3.2570 0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6482 -3.1852 -1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8299 -2.2035 -2.1961 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0836 -3.2981 0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5855 -3.6028 0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2678 2.7962 -0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3079 0.0692 -2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -2.5946 -0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6144 -2.9448 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.8414 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.8523 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 1.8985 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.9637 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.0838 2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.0233 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 -0.9953 2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 0.1503 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -0.8398 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.0142 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 0.3600 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -0.6501 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 1.5681 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -0.4521 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6428 1.7663 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 0.7561 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6628 -0.1247 -3.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 2.1777 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 1.0586 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 3.9966 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 2.6646 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -2.8840 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -2.2674 -3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -2.3665 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -4.6296 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 3.5062 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 0.0019 -3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.1327 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.5919 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -3.9242 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -2.9565 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -2.2154 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 2.5444 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 2.6376 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 5.1518 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -4.3589 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -4.1178 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -2.6035 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 2.6717 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 -1.5410 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -1.6402 3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 0.1948 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.2843 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.0481 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -1.5964 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 2.3648 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7255 -1.2775 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1774 2.7093 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9240 -0.3407 -3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9218 -1.0140 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5766 0.2012 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 18 1 0 0 0 0 5 61 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 62 1 0 0 0 0 8 20 1 0 0 0 0 8 63 1 0 0 0 0 9 22 1 0 0 0 0 9 64 1 0 0 0 0 10 23 1 0 0 0 0 10 65 1 0 0 0 0 11 29 1 0 0 0 0 11 37 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 32 1 0 0 0 0 13 68 1 0 0 0 0 14 34 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 67 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 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 72 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 43 2 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-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/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1

4.3 InChlKey

DUXQKCCELUKXOE-CBBZIXHGSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)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(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)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 -9.52628 1.5 0 0
M  V30 2 C -9.52628 2.5 0 0
M  V30 3 C -10.3923 3 0 0
M  V30 4 C -10.3923 4 0 0
M  V30 5 C -9.52628 4.5 0 0
M  V30 6 C -8.66025 4 0 0
M  V30 7 O -8.66025 3 0 0
M  V30 8 O -7.79423 4.5 0 0
M  V30 9 C -6.9282 4 0 0
M  V30 10 C -6.06218 4.5 0 0
M  V30 11 C -6.06218 5.5 0 0
M  V30 12 C -5.19615 6 0 0
M  V30 13 C -4.33013 5.5 0 0
M  V30 14 C -4.33013 4.5 0 0
M  V30 15 O -5.19615 4 0 0
M  V30 16 O -3.4641 4 0 0
M  V30 17 C -3.4641 3 0 0
M  V30 18 C -4.33013 2.5 0 0
M  V30 19 C -4.33013 1.5 0 0
M  V30 20 C -3.4641 1 0 0
M  V30 21 C -2.59808 1.5 0 0
M  V30 22 C -2.59808 2.5 0 0
M  V30 23 O -1.73205 1 0 0
M  V30 24 C -1.73205 -1.88738e-15 0 0
M  V30 25 C -2.59808 -0.5 0 0
M  V30 26 C -3.4641 -5.55112e-15 0 0
M  V30 27 O -4.33013 -0.5 0 0
M  V30 28 C -0.866025 -0.5 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -1.09855e-15 -2 0 0
M  V30 31 C 0.866025 -1.5 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 C -0 -0 0 0
M  V30 34 O 1.73205 -2 0 0
M  V30 35 C 2.59808 -1.5 0 0
M  V30 36 O -5.19615 1 0 0
M  V30 37 O -5.19615 3 0 0
M  V30 38 C -6.06218 2.5 0 0
M  V30 39 O -3.4641 6 0 0
M  V30 40 O -5.19615 7 0 0
M  V30 41 O -6.9282 6 0 0
M  V30 42 O -9.52628 5.5 0 0
M  V30 43 O -11.2583 4.5 0 0
M  V30 44 O -11.2583 2.5 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 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 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 1 18 37
M  V30 29 2 19 20
M  V30 30 1 19 36
M  V30 31 1 20 26
M  V30 32 1 20 21
M  V30 33 2 21 22
M  V30 34 1 21 23
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 28 33
M  V30 41 2 28 29
M  V30 42 1 29 30
M  V30 43 2 30 31
M  V30 44 1 31 32
M  V30 45 1 31 34
M  V30 46 2 32 33
M  V30 47 1 34 35
M  V30 48 1 37 38
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