3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
4.6685 3.8150 -0.0713 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5414 -4.3382 1.0872 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 -3.5233 -0.9092 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 -4.7813 -0.0296 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8191 0.7760 2.5478 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 -3.5608 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2040 -2.2052 -2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 -0.5562 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 1.7364 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 -0.0564 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 1.8179 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5473 2.1055 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 1.1677 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 2.8643 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -0.7513 -0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5208 1.2909 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 0.7244 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7631 2.4428 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.2215 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 -1.2667 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -0.7539 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8109 1.6009 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 1.8222 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 -0.2399 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -0.3220 1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8657 2.4968 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -1.8800 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -2.3525 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6295 0.6163 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6190 3.0318 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 0.6639 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1302 2.0305 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 -2.5740 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 -1.0161 2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3390 -2.1422 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 0.6202 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 3.0356 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7106 1.8298 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6086 -3.7781 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 1.1434 3.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9362 -1.7557 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0523 0.3182 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5748 1.9284 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 3.6929 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 3.2254 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9970 -1.5796 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4367 0.4292 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 -0.1452 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 1.7293 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 3.3312 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2459 -0.4694 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -1.6635 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 -1.3018 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 -2.2226 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 -0.3062 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0923 3.9821 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3377 0.3028 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9417 2.7343 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0797 -0.7402 3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 -2.6690 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 3.9774 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 1.8392 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 -4.2956 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 1.4242 3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 0.3679 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9360 2.0355 4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 -1.8259 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2714 -1.8701 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6415 -2.5928 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 39 1 0 0 0 0
5 25 1 0 0 0 0
5 40 1 0 0 0 0
6 28 1 0 0 0 0
6 63 1 0 0 0 0
7 28 2 0 0 0 0
8 36 1 0 0 0 0
8 41 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 31 2 0 0 0 0
24 53 1 0 0 0 0
25 34 1 0 0 0 0
26 32 2 0 0 0 0
27 33 2 0 0 0 0
27 54 1 0 0 0 0
29 36 1 0 0 0 0
29 55 1 0 0 0 0
30 37 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 39 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
4.2 InChl
InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1
4.3 InChlKey
FWYSMLBETOMXAG-QHCPKHFHSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2[C@H](C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O
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
