3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.8464 -2.7263 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6971 1.3637 -0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 -0.8744 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 1.6274 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 1.3988 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2277 0.7216 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 0.7271 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5531 -0.7448 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 -0.5491 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -1.5247 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7568 -1.3168 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1657 -0.7775 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 1.7875 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9564 0.3557 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0519 -0.6142 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 -0.8923 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 0.3281 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 0.2319 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 -0.2282 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6060 0.9923 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5025 0.7141 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 1.2991 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 1.1262 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -2.3991 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -1.7770 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 2.8090 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -1.6238 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7017 0.5509 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8676 -0.4487 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8513 1.7226 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 2.3124 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1696 1.3689 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 1.9789 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 18 2 0 0 0 0
4 13 1 0 0 0 0
4 14 2 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 11 2 3 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(4-hydroxyphenyl)methylidene]-5-oxo-7H-cyclopenta[c]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C16H12N2O3/c17-16(21)14-7-13-11(8-18-14)6-10(15(13)20)5-9-1-3-12(19)4-2-9/h1-5,7-8,19H,6H2,(H2,17,21)
4.3 InChlKey
DLJXMCVKDCYGHR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=CN=C(C=C2C(=O)C1=CC3=CC=C(C=C3)O)C(=O)N
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
