CAS号:69251-96-3-(+)松脂素-β-D-吡喃葡萄糖苷 - (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol-科华智慧

1. 主信息

英文名:	(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
中文名:	(+)松脂素-β-D-吡喃葡萄糖苷
CAS编号:	69251-96-3
化学分子式：	C₂₆H₃₂O₁₁
化学分子量：	520.5 g/mol
SMILES：	COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O
来源：	杜仲连翘龙葵厚朴
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≥98%	720	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 69 73 0 1 0 0 0 0 0999 V2000 -1.8744 -1.9879 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 0.2308 -1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -1.5861 -0.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 0.7179 -0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 -1.5111 -2.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7992 -1.9659 1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7215 0.2045 0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 2.7803 1.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6532 -0.7955 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2594 1.8086 0.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 3.1468 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.1704 -0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0970 0.0185 0.4703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2784 -1.2714 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0950 -0.3066 -0.6493 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8171 -1.1301 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 0.7440 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -1.3556 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 0.2541 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -1.3956 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -1.3933 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4432 -0.5337 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 1.5616 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3647 -1.4729 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 -1.4709 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.7961 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0358 -0.5169 0.5692 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3389 0.3767 1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0056 -1.5104 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8783 1.7038 0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3554 1.8355 0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7160 -0.0156 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 2.0796 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0202 1.2911 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 3.0976 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -0.2608 -3.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7139 -0.7453 2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 0.8300 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 0.9297 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 -1.7829 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 -1.3885 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -1.7025 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -0.7714 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 1.8352 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 0.4878 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -1.3656 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 -1.3573 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 -1.5528 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.1985 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -1.5167 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 -1.0187 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 0.4060 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7023 -0.4800 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 1.7620 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0165 1.8726 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 3.0989 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 4.0052 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 3.0932 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -1.7887 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8081 0.1574 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 3.5859 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8143 1.1170 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 0.0593 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 0.5101 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -0.4005 -4.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 2.3364 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9105 0.2747 2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 -1.1146 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5324 -1.3903 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 27 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 24 1 0 0 0 0 5 36 1 0 0 0 0 6 26 1 0 0 0 0 6 59 1 0 0 0 0 7 28 1 0 0 0 0 7 60 1 0 0 0 0 8 30 1 0 0 0 0 8 61 1 0 0 0 0 9 32 1 0 0 0 0 9 37 1 0 0 0 0 10 34 1 0 0 0 0 10 62 1 0 0 0 0 11 35 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 32 1 0 0 0 0 22 48 1 0 0 0 0 23 33 2 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 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-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1

4.3 InChlKey

QLJNETOQFQXTLI-WMYFGKAISA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.77396 3.8689 0 0
M  V30 2 O -5.44309 3.12576 0 0
M  V30 3 C -5.13407 2.1747 0 0
M  V30 4 C -5.8032 1.43156 0 0
M  V30 5 C -5.49419 0.480502 0 0
M  V30 6 C -4.51604 0.27259 0 0
M  V30 7 C -3.84691 1.01574 0 0
M  V30 8 C -4.15593 1.96679 0 0
M  V30 9 C -2.86876 0.807824 0 0
M  V30 10 C -2.46203 -0.105722 0 0
M  V30 11 C -2.66994 -1.08387 0 0
M  V30 12 O -1.80391 -1.58387 0 0
M  V30 13 C -1.06077 -0.914739 0 0
M  V30 14 C -1.4675 -0.00119349 0 0
M  V30 15 C -1.25959 0.976954 0 0
M  V30 16 O -2.12562 1.47695 0 0
M  V30 17 C -3.4641 1.11022e-15 0 0
M  V30 18 C -3.4641 1 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 1.77636e-15 0 0
M  V30 22 C -2.59808 -0.5 0 0
M  V30 23 O -0.866025 1.5 0 0
M  V30 24 C -6.10623e-16 1 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 C 1.73205 1 0 0
M  V30 27 C 1.73205 1.22125e-15 0 0
M  V30 28 C 0.866025 -0.5 0 0
M  V30 29 O -0 -0 0 0
M  V30 30 C 0.866025 -1.5 0 0
M  V30 31 O 1.73205 -2 0 0
M  V30 32 O 2.59808 -0.5 0 0
M  V30 33 O 2.59808 1.5 0 0
M  V30 34 O 0.866025 2.5 0 0
M  V30 35 O -2.59808 2.5 0 0
M  V30 36 C -3.54913 2.80902 0 0
M  V30 37 O -6.78135 1.63947 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 1 4 37
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 16
M  V30 12 1 9 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 13 14
M  V30 18 1 13 17
M  V30 19 1 14 15
M  V30 20 1 15 16
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 2 19 20
M  V30 25 1 19 35
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 29
M  V30 31 1 24 25
M  V30 32 1 25 26
M  V30 33 1 25 34
M  V30 34 1 26 27
M  V30 35 1 26 33
M  V30 36 1 27 28
M  V30 37 1 27 32
M  V30 38 1 28 29
M  V30 39 1 28 30
M  V30 40 1 30 31
M  V30 41 1 35 36
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
杜仲	Eucommia bark	Cortex Eucommiae
杜仲叶	Eucommiae Folium	-
骨碎补	rhizome of Heartleaf Dryria	Rhizoma Dryriae
洋金花	Datura Flower	Flos Daturae

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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