3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
4.2686 4.2153 -0.0557 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 -4.4347 1.0778 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0864 -3.6216 -0.9134 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 -4.7315 0.0401 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 0.9546 2.5310 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7971 -3.0666 -0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 -1.9392 -2.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 -0.8340 -0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 1.8104 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5007 0.1340 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 1.7420 -0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 2.3488 -0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8424 -0.4692 -0.1691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6559 1.1160 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 2.9487 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 1.4637 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0175 0.6352 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 2.4916 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 0.5880 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 -1.0033 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 1.9441 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5393 -0.6202 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1480 1.6761 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1911 0.2269 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 -0.1923 1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 2.9178 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -1.7972 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 -2.0269 -1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7807 0.4389 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9048 2.8477 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 1.2076 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8416 2.5512 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9115 -2.5462 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8449 -0.9413 2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -2.1183 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 0.3733 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2942 2.7821 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9269 1.5449 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 -3.8055 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 1.3138 3.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7509 -4.1334 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9525 -1.9913 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -1.2599 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 1.8089 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 0.2674 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0984 3.4071 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 3.7129 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 0.2406 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 -0.1742 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9011 1.8495 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 3.3785 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0920 -1.4843 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -0.1969 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4523 -0.8172 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3552 -2.1384 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1634 -0.4507 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 3.8202 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1593 0.9240 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 3.3149 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 -0.6720 3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -2.6886 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8839 3.6940 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0097 1.5001 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9995 1.5178 3.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 0.5709 4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 2.2495 4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3878 -4.8942 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7182 -3.7655 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 -4.5827 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -2.1067 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2863 -1.9992 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6100 -2.8616 -0.2035 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 41 1 0 0 0 0
7 28 2 0 0 0 0
8 36 1 0 0 0 0
8 42 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 22 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 21 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
22 25 2 0 0 0 0
22 27 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 54 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 55 1 0 0 0 0
29 36 1 0 0 0 0
29 56 1 0 0 0 0
30 37 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
32 59 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 60 1 0 0 0 0
35 61 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 62 1 0 0 0 0
38 63 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
42 70 1 0 0 0 0
42 71 1 0 0 0 0
42 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
4.2 InChl
InChI=1S/C30H30F4N4O4/c1-40-21-7-4-6-20(17-21)36-12-14-37(15-13-36)29-35-28-22(8-5-9-23(28)31)24(18-27(39)42-3)38(29)25-16-19(30(32,33)34)10-11-26(25)41-2/h4-11,16-17,24H,12-15,18H2,1-3H3
4.3 InChlKey
DDWYVVLPVLTZIN-UHFFFAOYSA-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)OC
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
