3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
1.2517 -0.4720 2.2053 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7373 -2.2058 -0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 3.4045 0.6815 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4920 0.2339 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8165 0.1828 -0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 -0.1277 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3580 -0.7119 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 1.4194 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 1.2490 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 0.0260 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7795 -0.8144 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 -2.0828 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4536 2.6231 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 2.3498 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9240 -0.2437 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -0.1159 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8995 -0.4917 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6558 2.2271 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2564 1.1515 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -0.0345 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9409 -0.8756 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 -2.7407 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 -1.1498 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9795 1.1598 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 -4.2516 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9759 -1.0709 -1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 1.2386 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 0.1233 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 -2.5151 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -2.1149 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -2.7367 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6695 3.4918 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 2.8461 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6357 2.5347 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 -0.9007 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 3.1861 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1778 1.3301 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 -1.1255 3.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4948 -1.7507 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6536 -0.0560 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 -2.3975 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2058 -2.4395 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 -2.0881 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6049 2.0384 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -4.7027 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 -4.6241 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -4.5874 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 -1.9391 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7597 2.1684 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6456 0.1849 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
5 16 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-ethoxy-1,3-dimethyl-2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)cyclohepta[c]pyrrol-8-one
4.2 InChl
InChI=1S/C23H22N2O2S/c1-5-27-19-13-9-12-18(26)20-14(2)25(15(3)21(19)20)23-24-22(16(4)28-23)17-10-7-6-8-11-17/h6-13H,5H2,1-4H3
4.3 InChlKey
NQHYJSIOTGEUOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC(=O)C2=C(N(C(=C12)C)C3=NC(=C(S3)C)C4=CC=CC=C4)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
