3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-5.2697 -0.4990 1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 1.4946 2.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1768 0.1509 0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 -3.5759 -1.2986 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 0.4096 0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 3.3192 -1.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -1.1443 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 -1.7676 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 -1.8450 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 4.3225 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2630 1.1984 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 3.2340 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 -2.9794 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -1.2815 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5159 -1.3204 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -1.9767 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2857 0.4569 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9246 2.1793 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 1.2352 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2175 -3.0251 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 3.1970 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8265 2.2530 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -3.6125 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 5.3702 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 5.1465 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 -3.1184 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 -1.4726 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 -2.3267 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 3.7721 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 -1.8151 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1616 -0.1244 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4130 -0.4217 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4054 -2.6535 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6671 0.0861 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6478 -2.1187 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 -0.7471 1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 -0.6531 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2082 -2.0804 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 -0.4894 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 2.1559 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 0.5290 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -3.5806 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 3.9250 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 2.2626 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8480 -4.5296 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 5.8933 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4686 6.1336 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2203 4.9008 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 5.5807 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 5.9674 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 4.5329 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 -3.6560 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 -3.4035 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3838 0.6225 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3147 -3.7287 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7958 1.1572 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5091 -2.7695 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7442 -0.3211 1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 13 2 0 0 0 0
4 20 1 0 0 0 0
5 31 2 0 0 0 0
5 32 1 0 0 0 0
6 29 3 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 14 1 0 0 0 0
9 20 2 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 29 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 2 0 0 0 0
15 39 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 54 1 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 36 1 0 0 0 0
34 56 1 0 0 0 0
35 36 2 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)phenyl]propanenitrile
4.2 InChl
InChI=1S/C30H22N4O2/c1-30(2,18-31)23-8-10-24(11-9-23)34-28-22(17-36-29(34)35)16-33-27-12-7-19(14-25(27)28)21-13-20-5-3-4-6-26(20)32-15-21/h3-16H,17H2,1-2H3
4.3 InChlKey
DPLMXAYKJZOTKO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3COC2=O)C5=CC6=CC=CC=C6N=C5
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
