3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
6.0735 1.1894 0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 -0.6440 0.8031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8898 1.4447 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 -3.0048 0.4985 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2219 -4.2243 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8589 -3.1782 -0.8735 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 0.9765 -1.8550 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6179 0.2112 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -0.2334 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2395 1.2465 1.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4293 -0.5500 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.6033 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 -1.9196 0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0196 -1.8907 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 2.0841 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 -0.0194 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 2.5510 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -3.1012 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 0.0233 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9935 0.4655 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -4.1078 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0004 0.5444 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2661 1.3976 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1793 1.0167 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0575 0.6015 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4242 1.5345 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6813 1.6376 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2921 1.1244 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 1.5916 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9751 1.6297 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.4252 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -0.8777 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9172 1.5992 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 3.1428 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 1.5880 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1797 2.2055 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 2.6672 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1258 3.5535 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5774 -0.3497 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 0.4638 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 -5.0259 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 -2.3660 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -4.0771 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 0.2387 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 1.9069 -2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 1.8193 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1065 1.1669 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4353 2.0013 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2700 1.8056 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7644 1.4521 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
3 35 1 0 0 0 0
4 13 2 0 0 0 0
4 21 1 0 0 0 0
5 18 1 0 0 0 0
5 21 2 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 2 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(8S)-4-amino-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
4.2 InChl
InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
4.3 InChlKey
MKCYPWYURWOKST-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=CC(CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C
4.5 lsomeric SMILES
CC1=C[C@@H](CN2C1=C(C3=C(N=CN=C32)N)C4=CC5=CC=CC=C5N=C4)NC(=O)C=C
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
