3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.6333 3.5483 0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 0.2964 -0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -2.2251 -1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1030 0.5746 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 0.1975 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -1.1769 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 -0.5613 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0131 -1.6542 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 1.2331 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4974 -1.9253 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 1.9033 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 2.5176 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 2.8787 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 -0.5794 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -1.7084 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -2.8695 1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 3.2108 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 -2.4355 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8674 -1.6851 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7508 -3.5968 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 4.4844 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 -3.3797 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 4.1976 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -1.2450 -2.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3082 -2.6877 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1723 0.9302 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5627 2.1361 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 3.9233 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -0.9728 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2677 -3.0507 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9363 2.5719 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4809 2.7145 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -2.6158 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 -1.3964 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2655 -1.8222 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8122 -4.3316 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 5.0096 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7067 5.1675 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -3.9493 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6688 3.7038 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 3.5520 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 5.1305 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 -1.2057 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5226 -0.2463 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -1.5309 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 8 2 0 0 0 0
7 14 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 26 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(3-methoxyphenyl)-7-propoxyindolizin-3-yl]ethanone
4.2 InChl
InChI=1S/C20H21NO3/c1-4-10-24-17-8-9-21-19(14(2)22)13-18(20(21)12-17)15-6-5-7-16(11-15)23-3/h5-9,11-13H,4,10H2,1-3H3
4.3 InChlKey
QQBGNWWJANJWNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=CC2=C(C=C(N2C=C1)C(=O)C)C3=CC(=CC=C3)OC
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
