3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 1 0 0 0 0 0999 V2000
-1.0488 0.0328 1.5678 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 -1.9602 1.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -2.8740 -1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4700 -0.0804 0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 -1.5825 -1.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4989 -1.0980 0.8602 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2685 -1.6767 -0.2945 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2493 -2.3930 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 -0.9464 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 -1.1125 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 0.4454 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 0.8605 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 1.3486 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 2.1688 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 0.2252 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5559 2.6587 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8357 3.0678 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 1.3033 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8184 -0.5595 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4744 1.6050 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1563 -0.2576 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 0.8246 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 -2.0795 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 -2.3906 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -3.3233 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7961 0.5359 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 1.0481 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4420 2.4947 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 3.3607 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 4.0863 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4958 -3.2575 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3577 1.9177 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 -1.4114 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7300 2.4477 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9439 -0.8645 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 1.0596 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 31 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7E)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide
4.2 InChl
InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-
4.3 InChlKey
FPXPIEZPAXSELW-CYVLTUHYSA-N
4.4 Canonical SMILES
C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4
4.5 lsomeric SMILES
C1C\2C1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4
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
