3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 82 0 1 0 0 0 0 0999 V2000
2.2253 5.6413 -0.7995 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3985 -0.9950 -2.0381 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2872 0.0582 -2.2633 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4677 1.1721 -1.8723 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 -4.8163 -1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 4.4352 1.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2684 -3.3852 1.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 2.5728 -0.3289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 -2.2970 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4026 1.1725 0.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 -1.2264 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 -0.6511 -0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8645 -0.3507 2.6799 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 -1.7513 0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2046 -0.3889 2.2353 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 0.0952 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0617 0.1659 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4523 1.5678 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5024 2.6035 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1113 1.2300 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -1.1128 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6196 -2.9873 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8620 -3.1534 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -3.9315 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -4.0896 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 3.5330 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 -0.0617 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 3.4686 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 -0.1429 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 1.0487 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 2.2655 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8858 2.3302 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 0.0102 -0.2615 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8822 4.5424 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2649 -0.9385 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 3.3393 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3665 -0.1003 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2672 4.4777 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6077 -0.2678 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 -2.1788 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5996 -0.6064 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6735 -0.1828 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 0.0329 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5409 -2.4709 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9704 -3.0940 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8673 -0.3059 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6141 -1.5177 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2996 -2.7590 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -0.1169 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 -0.5347 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 1.6321 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0262 1.7882 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 3.1047 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 3.1961 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3362 -3.5579 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.2727 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -3.7407 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2215 -2.5496 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 -3.3751 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -4.5364 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 -4.8123 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0332 -3.5349 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 0.6156 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 1.3636 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 1.4997 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 0.5096 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0401 3.3006 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8045 5.3136 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8278 -0.3071 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8561 0.3625 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5195 -0.1530 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 -4.0646 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6504 -1.2582 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0916 -3.4649 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3412 -0.4728 3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9315 0.0555 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 43 1 0 0 0 0
3 43 1 0 0 0 0
4 43 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 26 2 0 0 0 0
7 44 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 20 1 0 0 0 0
10 27 2 0 0 0 0
11 21 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 39 1 0 0 0 0
13 46 2 0 0 0 0
14 44 1 0 0 0 0
15 46 1 0 0 0 0
15 75 1 0 0 0 0
15 76 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 32 1 0 0 0 0
28 34 2 0 0 0 0
29 37 1 0 0 0 0
29 39 2 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 2 0 0 0 0
31 36 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 38 1 0 0 0 0
35 40 1 0 0 0 0
35 41 2 0 0 0 0
36 38 2 0 0 0 0
36 67 1 0 0 0 0
37 42 2 0 0 0 0
37 43 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 44 1 0 0 0 0
40 45 2 0 0 0 0
41 47 1 0 0 0 0
41 70 1 0 0 0 0
42 46 1 0 0 0 0
42 71 1 0 0 0 0
45 48 1 0 0 0 0
45 72 1 0 0 0 0
47 48 2 0 0 0 0
47 73 1 0 0 0 0
48 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[3-[2-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]-4-fluorophenyl]methyl]-4H-phthalazin-1-one
4.2 InChl
InChI=1S/C33H28F4N8O3/c34-25-6-5-18(14-26-19-3-1-2-4-20(19)31(46)43-42-26)13-22(25)32(47)45-8-7-21-27(17-45)40-29(41-30(21)44-9-11-48-12-10-44)23-16-39-28(38)15-24(23)33(35,36)37/h1-6,13,15-16,26H,7-12,14,17H2,(H2,38,39)
4.3 InChlKey
ZEXPYRCUAZYANY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CC2=C1C(=NC(=N2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4)C(=O)C5=C(C=CC(=C5)CC6C7=CC=CC=C7C(=O)N=N6)F
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
