CAS号:143236-02-6-(-)-南烛木树脂酚-9'-O-葡萄糖苷 - (-)-Lyoniresinol 9'-O-glucoside-科华智慧

1. 主信息

英文名:	(-)-Lyoniresinol 9'-O-glucoside
中文名:	(-)-南烛木树脂酚-9'-O-葡萄糖苷
CAS编号:	143236-02-6
化学分子式：	C₂₈H₃₈O₁₃
化学分子量：	582.6 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)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%	4800	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 79 82 0 1 0 0 0 0 0999 V2000 1.6177 -1.5864 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -0.2823 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.9273 4.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 0.5088 -2.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -3.8659 -0.3072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -3.1552 -2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8664 -1.0590 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -1.8865 -0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 -0.2234 -2.6369 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 3.6180 -1.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 4.2681 1.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 1.9528 1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 5.3209 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.7898 1.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8968 -2.2074 1.9541 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9489 -0.2905 0.2553 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4280 -2.1631 2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -0.7289 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -0.7407 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -1.6139 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -2.7763 3.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 1.2232 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -1.6012 0.4754 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0266 -0.2874 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -2.5386 -0.6677 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3940 -1.9787 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -2.4978 -0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4412 -1.0585 -1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9477 -0.2237 0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4337 2.0638 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.7357 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -0.6690 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 -1.5083 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3407 1.2435 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 3.1166 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 3.4447 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 3.9711 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -0.1498 -3.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4839 -3.0780 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 3.8081 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 4.6117 2.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -0.1174 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -2.8917 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 -0.7757 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -1.5396 2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -3.1800 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -1.0435 2.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 0.2900 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -3.7684 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -2.8912 3.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -1.9734 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 -2.2805 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 -2.6440 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 -3.0524 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -0.6209 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -0.5968 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 1.6651 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 1.0764 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -1.1432 4.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 1.6904 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 1.3689 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -4.4536 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -3.1017 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1751 -1.4397 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 -0.5525 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3473 -0.6149 -3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 0.5983 -3.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.9085 -2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 1.8399 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5551 -3.2199 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 -3.9433 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 -2.9966 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 5.5049 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 2.8454 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 4.2556 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 4.4812 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 5.1355 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 5.2774 3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 3.7150 3.5659 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 23 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 25 1 0 0 0 0 5 62 1 0 0 0 0 6 27 1 0 0 0 0 6 63 1 0 0 0 0 7 28 1 0 0 0 0 7 64 1 0 0 0 0 8 33 1 0 0 0 0 8 39 1 0 0 0 0 9 32 1 0 0 0 0 9 65 1 0 0 0 0 10 35 1 0 0 0 0 10 40 1 0 0 0 0 11 36 1 0 0 0 0 11 41 1 0 0 0 0 12 34 1 0 0 0 0 12 69 1 0 0 0 0 13 37 1 0 0 0 0 13 73 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 21 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 2 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 1 0 0 0 0 29 56 1 0 0 0 0 30 36 1 0 0 0 0 30 57 1 0 0 0 0 31 35 2 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19-,20+,23-,25+,26-,28-/m1/s1

4.3 InChlKey

PQQRNPDHSJDAGV-UGJKOEBBSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 41 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 3 0 0
M  V30 2 O 1.73205 2 0 0
M  V30 3 C 2.59808 1.5 0 0
M  V30 4 C 2.59808 0.5 0 0
M  V30 5 C 3.4641 4.55191e-15 0 0
M  V30 6 C 4.33013 0.5 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 3.4641 2 0 0
M  V30 9 O 3.4641 3 0 0
M  V30 10 O 5.19615 2 0 0
M  V30 11 C 6.06218 1.5 0 0
M  V30 12 C 3.4641 -1 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 C 2.59808 -2.5 0 0
M  V30 15 C 3.4641 -3 0 0
M  V30 16 C 4.33013 -2.5 0 0
M  V30 17 C 5.19615 -3 0 0
M  V30 18 C 6.06218 -2.5 0 0
M  V30 19 C 6.06218 -1.5 0 0
M  V30 20 C 5.19615 -1 0 0
M  V30 21 C 4.33013 -1.5 0 0
M  V30 22 O 5.19615 7.27196e-15 0 0
M  V30 23 C 6.06218 0.5 0 0
M  V30 24 O 6.9282 -1 0 0
M  V30 25 O 6.9282 -3 0 0
M  V30 26 C 6.9282 -4 0 0
M  V30 27 C 1.73205 -3 0 0
M  V30 28 O 1.73205 -4 0 0
M  V30 29 C 1.73205 -1 0 0
M  V30 30 O 0.866025 -1.5 0 0
M  V30 31 C 1.70782e-15 -1 0 0
M  V30 32 C -0.866025 -1.5 0 0
M  V30 33 C -1.73205 -1 0 0
M  V30 34 C -1.73205 -1.83187e-15 0 0
M  V30 35 C -0.866025 0.5 0 0
M  V30 36 O 0 -0 0 0
M  V30 37 C -0.866025 1.5 0 0
M  V30 38 O -1.73205 2 0 0
M  V30 39 O -2.59808 0.5 0 0
M  V30 40 O -2.59808 -1.5 0 0
M  V30 41 O -0.866025 -2.5 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 21
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 29
M  V30 17 1 14 15
M  V30 18 1 14 27
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 25
M  V30 25 1 19 20
M  V30 26 1 19 24
M  V30 27 2 20 21
M  V30 28 1 20 22
M  V30 29 1 22 23
M  V30 30 1 25 26
M  V30 31 1 27 28
M  V30 32 1 29 30
M  V30 33 1 30 31
M  V30 34 1 31 36
M  V30 35 1 31 32
M  V30 36 1 32 33
M  V30 37 1 32 41
M  V30 38 1 33 34
M  V30 39 1 33 40
M  V30 40 1 34 35
M  V30 41 1 34 39
M  V30 42 1 35 36
M  V30 43 1 35 37
M  V30 44 1 37 38
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