CAS号:1201580-97-3-4-O-没食子酰白芍苷

1. 主信息

英文名:	CID 135397096
中文名:	4-O-没食子酰白芍苷
CAS编号:	1201580-97-3
化学分子式：	C₃₀H₃₂O₁₅
化学分子量：	632.6 g/mol
SMILES：	CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
来源：	白芍
结构类型：	N/A
其它名称或标识：	4-O-galloylalbiflorin

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%	2400	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 77 82 0 1 0 0 0 0 0999 V2000 -0.6764 -0.4399 1.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -0.4906 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.4173 -0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 2.0437 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 1.4212 1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -2.2474 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 0.3796 -1.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 -2.1024 -2.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -0.3972 -1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 -3.2193 -0.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 3.5830 -2.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -4.8307 1.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1859 1.1927 2.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7246 -0.0439 -1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 1.2582 1.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -0.9792 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3386 0.0788 -0.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9698 -1.1098 -1.3786 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0086 -1.5435 1.1193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4812 -1.6591 -1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 -2.0783 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0628 -2.5728 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 0.4751 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 1.2926 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -2.1707 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -1.3255 -0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3086 -0.4267 -0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0915 -1.5104 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 -1.2515 -1.0235 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5295 -3.1321 0.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5255 3.1731 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -2.3355 0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2682 -0.7824 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7325 -4.1419 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 3.8666 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 -0.7517 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -0.1277 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 5.0471 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 3.3378 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2848 0.5574 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 -0.0665 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4774 0.5880 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 5.6991 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 3.9896 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 5.1703 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.8169 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -2.7475 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -1.2381 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -2.9629 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 -3.5092 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7556 -2.7923 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 1.9119 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 0.9949 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -2.4768 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -1.4566 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -3.0609 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -1.8885 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 0.2604 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -1.6888 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -3.6821 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 -1.8752 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -0.2122 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -3.6359 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -4.8708 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7882 0.0221 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4871 -3.6432 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5358 -1.2597 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 -0.1366 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 5.4754 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 2.4211 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -5.4616 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 6.6183 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 3.5781 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 5.6777 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 1.0657 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6004 -0.5485 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3113 1.6477 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 28 2 0 0 0 0 9 29 1 0 0 0 0 9 65 1 0 0 0 0 10 32 1 0 0 0 0 10 66 1 0 0 0 0 11 31 2 0 0 0 0 12 34 1 0 0 0 0 12 71 1 0 0 0 0 13 40 1 0 0 0 0 13 75 1 0 0 0 0 14 41 1 0 0 0 0 14 76 1 0 0 0 0 15 42 1 0 0 0 0 15 77 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 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 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 36 67 1 0 0 0 0 37 40 2 0 0 0 0 37 68 1 0 0 0 0 38 43 1 0 0 0 0 38 69 1 0 0 0 0 39 44 2 0 0 0 0 39 70 1 0 0 0 0 40 42 1 0 0 0 0 41 42 2 0 0 0 0 43 45 2 0 0 0 0 43 72 1 0 0 0 0 44 45 1 0 0 0 0 44 73 1 0 0 0 0 45 74 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

[(3R,4R)-9-(benzoyloxymethyl)-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-4-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C30H32O15/c1-28-10-18(42-25(39)14-7-16(32)20(34)17(33)8-14)15-9-30(28,44-26-23(37)22(36)21(35)19(11-31)43-26)29(15,27(40)45-28)12-41-24(38)13-5-3-2-4-6-13/h2-8,15,18-19,21-23,26,31-37H,9-12H2,1H3/t15-,18+,19+,21+,22-,23+,26-,28?,29?,30?/m0/s1

4.3 InChlKey

UXHIYEMICNYJGK-NJVRKBDPSA-N

4.4 Canonical SMILES

CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

4.5 lsomeric SMILES

CC12C[C@H]([C@@H]3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 45 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.8618 -2.2827 0 0
M  V30 2 C -1.71276 -1.29387 0 0
M  V30 3 C -1.98584 -0.726816 0 0
M  V30 4 C -1.71276 -0.159761 0 0
M  V30 5 C -1.09915 -0.0197094 0 0
M  V30 6 C -1.80626 -0.726816 0 0
M  V30 7 C -1.09915 -1.43392 0 0
M  V30 8 C -0.392044 -0.726816 0 0
M  V30 9 C -0.47668 -1.44046 0 0
M  V30 10 O 0.324434 -2.03898 0 0
M  V30 11 O -1.13704 -1.72399 0 0
M  V30 12 C 0.510837 -0.296926 0 0
M  V30 13 O 0.589982 0.699937 0 0
M  V30 14 C -0.233754 1.26691 0 0
M  V30 15 O -1.13664 0.83702 0 0
M  V30 16 C -0.154609 2.26377 0 0
M  V30 17 C 0.748272 2.69366 0 0
M  V30 18 C 0.827418 3.69053 0 0
M  V30 19 C 0.00368133 4.2575 0 0
M  V30 20 C -0.8992 3.82761 0 0
M  V30 21 C -0.978345 2.83075 0 0
M  V30 22 O -0.731944 -2.36406 0 0
M  V30 23 C 0.257184 -2.51112 0 0
M  V30 24 C 0.624391 -3.44126 0 0
M  V30 25 C 1.61352 -3.58832 0 0
M  V30 26 C 2.23544 -2.80524 0 0
M  V30 27 C 1.86823 -1.8751 0 0
M  V30 28 O 0.879104 -1.72804 0 0
M  V30 29 C 2.49015 -1.09202 0 0
M  V30 30 O 2.12295 -0.16188 0 0
M  V30 31 O 3.22457 -2.9523 0 0
M  V30 32 O 1.98073 -4.51846 0 0
M  V30 33 O 0.00247066 -4.22434 0 0
M  V30 34 O -1.65146 -1.90694 0 0
M  V30 35 C -0.825729 -1.4302 0 0
M  V30 36 O -5.88091e-16 -1.90694 0 0
M  V30 37 C -0.825729 -0.476735 0 0
M  V30 38 C -1.65146 -5.88091e-16 0 0
M  V30 39 C -1.65146 0.95347 0 0
M  V30 40 C -0.825729 1.4302 0 0
M  V30 41 C -6.61603e-16 0.95347 0 0
M  V30 42 C 0 -0 0 0
M  V30 43 O 0.825729 1.4302 0 0
M  V30 44 O -0.825729 2.38367 0 0
M  V30 45 O -2.47719 1.4302 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 11
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 34
M  V30 8 1 5 8
M  V30 9 1 5 6
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 22
M  V30 13 1 8 9
M  V30 14 1 8 12
M  V30 15 2 9 10
M  V30 16 1 9 11
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 14 15
M  V30 20 1 14 16
M  V30 21 1 16 21
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 2 20 21
M  V30 27 1 22 23
M  V30 28 1 23 28
M  V30 29 1 23 24
M  V30 30 1 24 25
M  V30 31 1 24 33
M  V30 32 1 25 26
M  V30 33 1 25 32
M  V30 34 1 26 27
M  V30 35 1 26 31
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 29 30
M  V30 39 1 34 35
M  V30 40 2 35 36
M  V30 41 1 35 37
M  V30 42 1 37 42
M  V30 43 2 37 38
M  V30 44 1 38 39
M  V30 45 2 39 40
M  V30 46 1 39 45
M  V30 47 1 40 41
M  V30 48 1 40 44
M  V30 49 2 41 42
M  V30 50 1 41 43
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