3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
0.6083 -0.8398 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 1.8078 -2.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 -1.0656 0.7558 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.4985 1.2986 -0.4524 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -2.7798 -0.6689 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7124 -4.7580 -0.9819 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 -0.8799 0.6927 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8784 0.7781 1.9328 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1492 -0.0648 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 -1.8063 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 -0.1465 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3093 0.0766 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 1.7005 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2282 2.8827 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.5905 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 2.0944 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 3.7389 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7396 3.3844 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1909 -2.7667 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 -1.6200 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -3.8619 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 -1.1707 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3949 0.0307 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7934 0.4908 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -0.0909 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 1.5080 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0003 0.3445 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5573 1.9434 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4407 1.3617 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -1.5189 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8353 1.3768 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 -0.7262 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 0.5738 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 -2.5932 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 -2.2812 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 0.4696 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 -0.7346 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 -0.4489 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 0.4173 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 3.2142 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 4.6769 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 4.0180 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5948 -1.8768 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 0.7229 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3709 -0.8718 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5597 1.9721 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6874 -0.1051 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9005 2.7354 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 1.7014 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 19 1 0 0 0 0
5 20 2 0 0 0 0
6 21 3 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
4.2 InChl
InChI=1S/C23H20N4O2/c24-12-19-23(29-21(25-19)10-9-16-5-2-1-3-6-16)26-13-17-11-18(15-26)20-7-4-8-22(28)27(20)14-17/h1-10,17-18H,11,13-15H2/b10-9+/t17-,18+/m1/s1
4.3 InChlKey
FYAGZLQIDRNOSJ-UIVAWZFMSA-N
4.4 Canonical SMILES
C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C4=C(N=C(O4)/C=C/C5=CC=CC=C5)C#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
