CAS号:929042-36-4-6'-O-没食子酰白芍苷 - 6-O-Galloylalbiflorin-科华智慧

1. 主信息

英文名:	6-O-Galloylalbiflorin
中文名:	6'-O-没食子酰白芍苷
CAS编号:	929042-36-4
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)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
来源：	白芍
结构类型：	N/A
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	2800	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 77 82 0 1 0 0 0 0 0999 V2000 1.2374 1.6212 2.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 -0.4595 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 3.6472 2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 1.7020 -0.5098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 3.5558 2.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -1.9083 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -2.5851 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -5.2062 0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5375 -5.4803 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 2.5119 -2.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 -2.0069 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 -2.7458 0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4591 1.6689 -3.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 1.7187 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 2.8761 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.5383 0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9993 2.0232 0.4173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5492 2.2242 0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2993 0.6670 2.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5570 0.7396 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 2.3970 1.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1305 1.2438 2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 2.5421 1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 2.3255 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -0.6503 2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.6662 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0171 -2.8061 0.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4662 -4.1612 -0.2406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8135 -3.0927 -0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1332 1.8740 -1.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -4.3175 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2576 -3.1729 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 1.1741 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 1.2260 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 0.4658 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6742 0.5696 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 -0.1907 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 -1.9161 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 -0.1387 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -0.6534 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 -0.0482 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3741 -0.0731 -1.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 1.1124 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4595 1.1374 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 1.7176 -1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 2.9518 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 0.2096 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 0.5944 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 2.4068 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 0.4447 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.5778 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 3.4092 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.9512 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -0.4877 4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 -1.0602 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.4027 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -1.5296 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 3.7357 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -2.8000 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 -4.3031 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -2.9928 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -4.4654 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -2.5801 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -3.2143 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 -4.0595 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -5.0969 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -5.3527 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 1.7726 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 0.3988 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 0.6098 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7023 -0.7429 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6677 -0.6500 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2703 -0.4974 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -0.5400 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 1.1161 -3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6764 1.1784 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 3.1279 -2.5929 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 58 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 63 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 10 30 2 0 0 0 0 11 32 1 0 0 0 0 11 38 1 0 0 0 0 12 38 2 0 0 0 0 13 43 1 0 0 0 0 13 75 1 0 0 0 0 14 44 1 0 0 0 0 14 76 1 0 0 0 0 15 45 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 28 1 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 31 62 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 70 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 44 1 0 0 0 0 41 73 1 0 0 0 0 42 43 2 0 0 0 0 42 74 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 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-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

4.2 InChl

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

NKYKOCKNAQIWRZ-QKYHNZPSSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)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 45 50 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.02038 -1.91348 0 0
M  V30 2 C -2.87134 -0.924647 0 0
M  V30 3 C -3.14442 -0.357592 0 0
M  V30 4 C -2.87134 0.209464 0 0
M  V30 5 C -2.25774 0.349515 0 0
M  V30 6 C -2.96484 -0.357592 0 0
M  V30 7 C -2.25774 -1.0647 0 0
M  V30 8 C -1.55063 -0.357592 0 0
M  V30 9 C -1.63526 -1.07124 0 0
M  V30 10 O -0.83415 -1.66975 0 0
M  V30 11 O -2.29562 -1.35477 0 0
M  V30 12 C -0.647747 0.0722981 0 0
M  V30 13 O -0.568602 1.06916 0 0
M  V30 14 C -1.39234 1.63613 0 0
M  V30 15 O -2.29522 1.20624 0 0
M  V30 16 C -1.31319 2.633 0 0
M  V30 17 C -0.410312 3.06289 0 0
M  V30 18 C -0.331167 4.05975 0 0
M  V30 19 C -1.1549 4.62672 0 0
M  V30 20 C -2.05778 4.19683 0 0
M  V30 21 C -2.13693 3.19997 0 0
M  V30 22 O -1.89053 -1.99484 0 0
M  V30 23 C -0.9014 -2.1419 0 0
M  V30 24 C -0.534193 -3.07204 0 0
M  V30 25 C 0.454935 -3.21909 0 0
M  V30 26 C 1.07686 -2.43601 0 0
M  V30 27 C 0.709648 -1.50587 0 0
M  V30 28 O -0.27948 -1.35882 0 0
M  V30 29 C 1.33157 -0.722794 0 0
M  V30 30 O 0.964361 0.207345 0 0
M  V30 31 C 1.58628 0.990425 0 0
M  V30 32 O 1.21907 1.92056 0 0
M  V30 33 C 2.57541 0.843366 0 0
M  V30 34 C 2.94262 -0.0867726 0 0
M  V30 35 C 3.93174 -0.233831 0 0
M  V30 36 C 4.55366 0.549249 0 0
M  V30 37 C 4.18646 1.47939 0 0
M  V30 38 C 3.19733 1.62645 0 0
M  V30 39 O 4.80838 2.26247 0 0
M  V30 40 O 5.54279 0.40219 0 0
M  V30 41 O 4.29895 -1.16397 0 0
M  V30 42 O 2.06598 -2.58307 0 0
M  V30 43 O 0.822142 -4.14923 0 0
M  V30 44 O -1.15611 -3.85512 0 0
M  V30 45 O -3.49483 0.991295 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 45
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 44
M  V30 32 1 25 26
M  V30 33 1 25 43
M  V30 34 1 26 27
M  V30 35 1 26 42
M  V30 36 1 27 28
M  V30 37 1 27 29
M  V30 38 1 29 30
M  V30 39 1 30 31
M  V30 40 2 31 32
M  V30 41 1 31 33
M  V30 42 1 33 38
M  V30 43 2 33 34
M  V30 44 1 34 35
M  V30 45 2 35 36
M  V30 46 1 35 41
M  V30 47 1 36 37
M  V30 48 1 36 40
M  V30 49 2 37 38
M  V30 50 1 37 39
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

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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