3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-0.5792 -2.0797 -1.8473 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 1.9943 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -0.6503 -1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2529 -3.0134 -2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 3.8814 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 1.9256 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0825 -0.2645 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 0.7253 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -1.6409 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 1.6840 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3452 0.3415 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5351 -2.5525 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 0.7554 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1047 3.1358 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 1.9229 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7344 -2.0592 2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 3.1633 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 2.6769 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 -3.8826 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -3.3895 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 -4.3012 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2689 -2.3438 -2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 0.7777 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 2.3102 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2942 1.0729 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 -0.1896 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3080 -0.1523 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 -0.1780 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 4.0343 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 -1.3632 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 4.0811 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 -4.6160 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 -3.7155 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -5.3373 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -2.0723 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 -3.3990 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -1.7153 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.2743 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 0.1074 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0899 1.7629 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2288 1.6996 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9526 3.2224 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 1.7824 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 1.5741 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9819 0.0514 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 -0.6828 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1213 -0.8988 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 11 2 0 0 0 0
10 18 1 0 0 0 0
11 27 1 0 0 0 0
12 19 2 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone
4.2 InChl
InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
4.3 InChlKey
KHWCPNJRJCNVRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC1=CC2=C(C=C(N2C=C1)C(=O)C)C3=CC=CC=C3S(=O)(=O)C
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
