3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
2.7997 -3.3795 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 3.1862 -0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 1.4540 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4444 -0.1450 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0038 -1.5757 0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2984 -0.9468 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6432 -2.3028 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -0.9586 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 -0.6285 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -2.3804 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 0.7666 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 1.2160 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2897 -3.3094 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 -0.5225 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 1.8210 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 0.8731 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 0.9613 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 -2.8796 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7097 0.9961 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 0.8439 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 1.0934 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1416 0.9414 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8170 1.0661 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9789 3.8097 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1927 1.2379 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 1.3494 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 1.8188 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -4.3558 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -1.1667 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 -3.5960 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1608 1.0161 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 0.7449 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6271 1.1898 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6992 0.9195 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9004 1.1416 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1016 4.8859 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 3.4487 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 3.6525 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 9 2 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 2 0 0 0 0
9 11 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 18 2 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 30 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-8-methoxypyrido[4,3-b]indolizine-5,7-dione
4.2 InChl
InChI=1S/C19H14N2O3/c1-24-17-11-21-15(10-16(17)22)19(23)13-7-8-20-14(18(13)21)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
4.3 InChlKey
SKYCQYHSCUMMRT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN2C(=CC1=O)C(=O)C3=C2C(=NC=C3)CC4=CC=CC=C4
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
