3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
2.0868 0.9916 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -1.2886 -1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9319 0.2312 1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 -2.4092 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 0.0659 -0.5403 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9109 3.3783 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 1.2700 -0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -1.1447 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 0.0053 0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7477 -0.2504 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 -2.4687 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3726 -0.8780 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 1.0504 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -0.0558 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 1.1544 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -0.0965 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -1.2103 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 2.2419 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -1.1082 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 2.2831 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0221 0.1381 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 -1.9807 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 -1.2189 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -3.2591 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 4.5588 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2905 0.9261 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 -0.7669 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6635 -0.8634 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 -2.7706 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2046 -2.4174 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -3.2823 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4892 0.0519 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9643 -0.8007 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8003 -1.6743 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 -2.0261 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 -1.0275 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 0.9693 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 3.1930 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6877 -3.0335 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7852 -1.4320 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 -4.1393 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -3.5890 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3935 -2.7532 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 4.8646 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 4.4551 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 5.3629 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 9 1 0 0 0 0
3 37 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-(4,7-dimethoxyfuro[2,3-b]quinolin-6-yl)oxy-3-methylbutane-2,3-diol
4.2 InChl
InChI=1S/C18H21NO6/c1-18(2,21)15(20)9-25-14-7-11-12(8-13(14)22-3)19-17-10(5-6-24-17)16(11)23-4/h5-8,15,20-21H,9H2,1-4H3/t15-/m1/s1
4.3 InChlKey
CODUJIFHJTUEBU-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C)([C@@H](COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
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)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
