3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-3.0408 0.1235 1.8036 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1823 -5.8506 -1.7864 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 3.4991 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9586 -5.2709 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 4.6403 0.2213 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3769 -1.1499 -0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 -3.7060 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4212 0.2720 -0.9872 N 0 0 1 0 0 0 0 0 0 0 0 0
1.4999 1.1875 -0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 2.5128 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -1.0141 3.5087 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 4.7011 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4438 5.5262 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -2.7475 1.0068 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7129 6.3630 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5512 5.9888 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -1.8336 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 -1.8073 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0287 -3.3185 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 3.3301 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 0.0841 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 0.1118 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4385 -1.1383 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 1.3736 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 -0.8804 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6878 1.5439 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 -1.9499 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5144 4.2366 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 2.3508 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 -4.9410 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8078 0.2623 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4756 0.1958 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2245 -1.4305 2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5248 0.3248 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2822 -5.9240 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8907 0.1929 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9163 0.3219 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 0.1322 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5962 0.2565 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5585 0.1265 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 0.0667 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2371 -6.8265 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8414 0.0639 2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 5.2592 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5552 6.1640 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 4.8960 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6186 -3.3442 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 6.1086 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4926 7.4350 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3569 6.6963 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6212 6.0085 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5724 -2.4389 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 -1.1051 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -1.3930 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 -1.6025 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -3.7541 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5355 -3.7366 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1187 2.7686 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 2.7706 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 -1.9079 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -1.5523 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5333 -0.6800 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3597 -1.7817 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0900 2.2313 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 2.0188 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -1.1291 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 -2.5938 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6079 4.2593 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1097 4.8858 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 3.2069 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 0.3804 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4742 0.3715 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6842 0.2558 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6458 0.1230 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9167 0.0169 3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1425 -7.5316 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1278 -6.8869 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3704 0.0129 3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 35 1 0 0 0 0
3 20 1 0 0 0 0
3 29 1 0 0 0 0
4 30 2 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 31 1 0 0 0 0
9 21 2 0 0 0 0
9 29 1 0 0 0 0
10 24 1 0 0 0 0
10 29 2 0 0 0 0
11 33 3 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 33 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
31 34 2 0 0 0 0
32 36 2 0 0 0 0
32 38 1 0 0 0 0
34 37 1 0 0 0 0
34 71 1 0 0 0 0
35 42 2 0 0 0 0
36 39 1 0 0 0 0
36 40 1 0 0 0 0
37 39 2 0 0 0 0
37 72 1 0 0 0 0
38 41 2 0 0 0 0
39 73 1 0 0 0 0
40 43 2 0 0 0 0
40 74 1 0 0 0 0
41 43 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
4.2 InChl
InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1
4.3 InChlKey
PEMUGDMSUDYLHU-ZEQRLZLVSA-N
4.4 Canonical SMILES
CN1CCCC1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN(C(C6)CC#N)C(=O)C(=C)F
4.5 lsomeric SMILES
CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F
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
