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
3.0451 1.0728 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -1.9852 -0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -1.2897 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5344 0.9708 0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 3.6092 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 1.9558 0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 0.1858 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -1.1633 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 0.3866 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8243 -1.8784 0.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0651 1.6869 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 1.2605 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 -0.6945 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8122 -0.4326 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 2.5395 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1572 2.7400 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 0.8887 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -3.3656 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 -1.1894 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0737 -3.8033 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0249 -0.2906 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3300 -4.2654 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6599 1.7504 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6022 -2.6404 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 3.9516 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3511 -1.0262 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -1.7744 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -1.7101 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 3.7523 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1351 -2.2557 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -3.4930 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -3.3666 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 -4.8917 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2501 -1.7409 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 -0.3860 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5823 -3.9576 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 -5.3316 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 1.1029 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 2.6761 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 1.9598 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -3.2535 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 -3.3128 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -1.9355 -2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2571 4.8112 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 3.1194 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 4.2278 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 16 2 0 0 0 0
12 15 2 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 29 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 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
3-methyl-1-(4,6,7-trimethoxyfuro[2,3-b]quinolin-5-yl)but-3-en-2-ol
4.2 InChl
InChI=1S/C19H21NO5/c1-10(2)14(21)8-12-16-13(9-15(22-3)17(12)23-4)20-19-11(6-7-25-19)18(16)24-5/h6-7,9,14,21H,1,8H2,2-5H3
4.3 InChlKey
NZCSKPHQVOOCEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(CC1=C2C(=CC(=C1OC)OC)N=C3C(=C2OC)C=CO3)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
