3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-1.0853 -2.3375 0.4654 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 2.3814 -0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 0.7106 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 1.3248 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -0.7334 -0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 -0.8273 -0.6964 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5997 0.1129 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -1.0928 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5617 2.5773 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5386 1.3527 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 0.0523 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5427 -1.0926 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0009 0.0965 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6652 -2.2859 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 3.0860 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7203 -1.0942 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -2.2859 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 0.0551 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2646 2.4510 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 3.3415 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 0.9901 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -3.2394 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 3.2790 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9815 2.3915 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 4.0286 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 -1.0879 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 -3.2159 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 -2.2475 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -1.2429 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9308 -1.8164 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 -0.5501 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 28 1 0 0 0 0
2 10 2 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 17 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-4-hydroxy-2-oxoquinoline-3-carbohydrazide
4.2 InChl
InChI=1S/C12H13N3O3/c1-2-15-8-6-4-3-5-7(8)10(16)9(12(15)18)11(17)14-13/h3-6,16H,2,13H2,1H3,(H,14,17)
4.3 InChlKey
MRPJDQVHRRKWAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NN)O
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