CAS号:490-67-5-冬绿苷 - Gaultherin-科华智慧

1. 主信息

英文名:	Gaultherin
中文名:	冬绿苷
CAS编号:	490-67-5
化学分子式：	C₁₉H₂₆O₁₂
化学分子量：	446.4 g/mol
SMILES：	COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	2-((6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy) benzoic acid methyl ester gaultherin

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	10mg	HPLC≥98%	1440	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 57 59 0 1 0 0 0 0 0999 V2000 -0.7824 1.0741 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 1.2855 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -0.1810 -1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 4.4782 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 4.5783 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.1893 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 2.7974 1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 0.2447 0.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -0.8217 1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -2.4488 -0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -3.4786 1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -1.2628 1.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 2.2009 -1.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0336 3.3337 -0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4265 3.6994 0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1995 2.4552 0.9232 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1363 1.3589 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2727 1.7389 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 0.8364 -0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0153 0.3559 0.5726 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4876 -0.9968 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3490 -2.0055 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6400 -1.3920 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -0.9119 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -2.1001 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.8280 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -3.2123 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 -1.9403 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -3.1323 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -2.2054 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -3.7097 3.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 2.5313 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5869 3.0525 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9909 4.2564 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 2.0902 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 1.6865 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 2.5479 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 0.9173 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 1.6819 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 1.1113 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 -1.4050 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -2.8842 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 -2.0764 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 -1.2011 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 4.3048 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 5.3504 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 1.9849 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -0.0266 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -0.1991 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -3.1171 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 0.0839 -1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -4.1512 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 -1.8794 -3.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9196 -3.9974 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -3.4894 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 -3.0983 3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 -4.7646 3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 15 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 16 1 0 0 0 0 7 47 1 0 0 0 0 8 20 1 0 0 0 0 8 48 1 0 0 0 0 9 21 1 0 0 0 0 9 49 1 0 0 0 0 10 22 1 0 0 0 0 10 50 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 30 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

4.2 InChl

InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1

4.3 InChlKey

VHUNCYDAXJGCLO-AHMNSWSSSA-N

4.4 Canonical SMILES

COC(=O)C1=CC=CC=C1OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

4.5 lsomeric SMILES

COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)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 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 O 5.19615 1 0 0
M  V30 3 C 6.06218 1.5 0 0
M  V30 4 O 6.9282 1 0 0
M  V30 5 C 6.06218 2.5 0 0
M  V30 6 C 6.9282 3 0 0
M  V30 7 C 6.9282 4 0 0
M  V30 8 C 6.06218 4.5 0 0
M  V30 9 C 5.19615 4 0 0
M  V30 10 C 5.19615 3 0 0
M  V30 11 O 4.33013 2.5 0 0
M  V30 12 C 3.4641 3 0 0
M  V30 13 C 3.4641 4 0 0
M  V30 14 C 2.59808 4.5 0 0
M  V30 15 C 1.73205 4 0 0
M  V30 16 C 1.73205 3 0 0
M  V30 17 O 2.59808 2.5 0 0
M  V30 18 C 0.866025 2.5 0 0
M  V30 19 O 0.866025 1.5 0 0
M  V30 20 C 2.33147e-15 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -1.73205 1 0 0
M  V30 23 C -1.73205 3.44169e-15 0 0
M  V30 24 C -0.866025 -0.5 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 O -2.59808 -0.5 0 0
M  V30 27 O -2.59808 1.5 0 0
M  V30 28 O -0.866025 2.5 0 0
M  V30 29 O 0.866025 4.5 0 0
M  V30 30 O 2.59808 5.5 0 0
M  V30 31 O 4.33013 4.5 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 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 2 9 10
M  V30 11 1 10 11
M  V30 12 1 11 12
M  V30 13 1 12 17
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 13 31
M  V30 17 1 14 15
M  V30 18 1 14 30
M  V30 19 1 15 16
M  V30 20 1 15 29
M  V30 21 1 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 20 25
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 21 28
M  V30 29 1 22 23
M  V30 30 1 22 27
M  V30 31 1 23 24
M  V30 32 1 23 26
M  V30 33 1 24 25
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