CAS号:137038-13-2-(-)-丁香树脂酚-4-O-β-D-葡萄糖苷 - Episyringaresinol 4'-O-beta-D-glncopyranoside-科华智慧

1. 主信息

英文名:	Episyringaresinol 4'-O-beta-D-glncopyranoside
中文名:	(-)-丁香树脂酚-4-O-β-D-葡萄糖苷
CAS编号:	137038-13-2
化学分子式：	C₂₈H₃₆O₁₃
化学分子量：	580.6 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC
来源：	合欢
结构类型：	木质素类
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	20mg	HPLC≥99%	1280	点击购买	-20℃	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 81 0 1 0 0 0 0 0999 V2000 1.6264 -0.9650 1.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -1.1758 -1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 -1.1476 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 1.0238 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 0.4730 2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -2.7868 -1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 1.6816 -2.6434 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4379 0.0053 1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 -1.9553 -1.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7388 -0.2931 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0485 2.4936 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 1.3604 -0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 3.6579 0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 -0.0958 -0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9465 0.2803 0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0883 -1.1840 0.6386 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9531 -0.7416 -0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5920 0.0939 1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -0.5965 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.1746 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 -0.1814 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -1.9928 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -0.3477 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -0.3459 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 0.5006 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.3390 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 -1.9842 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 -1.1571 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0148 1.0180 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 0.1713 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 -0.2083 -0.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5729 -0.8048 -0.5152 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4036 0.1990 -1.3149 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4522 1.5581 -0.6165 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0462 2.0170 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9296 0.8535 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0659 3.3122 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 1.2772 3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -3.6012 -1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 1.8053 -3.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9741 -0.7038 2.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 0.7519 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 1.3085 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -2.1840 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -1.6453 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 0.9942 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -0.1545 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 0.2342 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -1.3368 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 -2.6123 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 0.2808 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -0.8829 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 0.6159 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 -0.0335 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1282 -1.1447 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0177 0.2990 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0964 1.4952 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 2.1825 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5120 4.1317 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 3.1805 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8267 -1.6826 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1076 -0.4006 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4629 2.5875 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6802 1.1508 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 1.8556 3.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 0.6651 4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 2.0011 2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 -4.1727 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -4.3299 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 -2.9959 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 2.3563 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 2.3982 -3.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 0.8283 -4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 -0.7425 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7162 -1.7404 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -0.1746 3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7697 4.4807 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 26 1 0 0 0 0 5 38 1 0 0 0 0 6 27 1 0 0 0 0 6 39 1 0 0 0 0 7 29 1 0 0 0 0 7 40 1 0 0 0 0 8 30 1 0 0 0 0 8 41 1 0 0 0 0 9 32 1 0 0 0 0 9 61 1 0 0 0 0 10 33 1 0 0 0 0 10 62 1 0 0 0 0 11 34 1 0 0 0 0 11 63 1 0 0 0 0 12 36 1 0 0 0 0 12 64 1 0 0 0 0 13 37 1 0 0 0 0 13 77 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 30 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 29 36 1 0 0 0 0 30 36 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26+,28+/m1/s1

4.3 InChlKey

WEKCEGQSIIQPAQ-FKLBZQFOSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)O)OC

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC

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 -5.66262 -1.20848 0 0
M  V30 2 O -5.97163 -0.257427 0 0
M  V30 3 C -5.3025 0.485717 0 0
M  V30 4 C -4.32436 0.277806 0 0
M  V30 5 C -3.65523 1.02095 0 0
M  V30 6 C -3.96424 1.97201 0 0
M  V30 7 C -4.94239 2.17992 0 0
M  V30 8 C -5.61152 1.43677 0 0
M  V30 9 O -6.58967 1.64469 0 0
M  V30 10 O -5.25141 3.13098 0 0
M  V30 11 C -4.58228 3.87412 0 0
M  V30 12 C -2.67708 0.813039 0 0
M  V30 13 C -2.27034 -0.100507 0 0
M  V30 14 C -2.47825 -1.07865 0 0
M  V30 15 O -1.61223 -1.57865 0 0
M  V30 16 C -0.869082 -0.909524 0 0
M  V30 17 C -1.27582 0.0040219 0 0
M  V30 18 C -1.06791 0.98217 0 0
M  V30 19 O -1.93393 1.48217 0 0
M  V30 20 C 3.4641 -1.55431e-15 0 0
M  V30 21 C 3.4641 -1 0 0
M  V30 22 C 2.59808 -1.5 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 1.73205 -1.22125e-15 0 0
M  V30 25 C 2.59808 0.5 0 0
M  V30 26 O 0.866025 0.5 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 O 0.866025 -1.5 0 0
M  V30 29 C 0 -1 0 0
M  V30 30 C -0.866025 -1.5 0 0
M  V30 31 C -1.73205 -1 0 0
M  V30 32 C -1.73205 -1.44329e-15 0 0
M  V30 33 C -0.866025 0.5 0 0
M  V30 34 O 0 -0 0 0
M  V30 35 C -0.866025 1.5 0 0
M  V30 36 O -1.73205 2 0 0
M  V30 37 O -2.59808 0.5 0 0
M  V30 38 O -2.59808 -1.5 0 0
M  V30 39 O -0.866025 -2.5 0 0
M  V30 40 O 2.59808 -2.5 0 0
M  V30 41 C 3.54913 -2.80902 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 19
M  V30 14 1 12 13
M  V30 15 1 13 17
M  V30 16 1 13 14
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 16 20
M  V30 21 1 17 18
M  V30 22 1 18 19
M  V30 23 1 20 25
M  V30 24 2 20 21
M  V30 25 1 21 22
M  V30 26 2 22 23
M  V30 27 1 22 40
M  V30 28 1 23 24
M  V30 29 1 23 28
M  V30 30 2 24 25
M  V30 31 1 24 26
M  V30 32 1 26 27
M  V30 33 1 28 29
M  V30 34 1 29 34
M  V30 35 1 29 30
M  V30 36 1 30 31
M  V30 37 1 30 39
M  V30 38 1 31 32
M  V30 39 1 31 38
M  V30 40 1 32 33
M  V30 41 1 32 37
M  V30 42 1 33 34
M  V30 43 1 33 35
M  V30 44 1 35 36
M  V30 45 1 40 41
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