3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
0.3408 3.5180 -1.9926 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6778 -1.6051 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 4.1377 1.2287 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1284 -0.1532 0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6955 -3.3979 -1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6956 1.9991 0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 0.5214 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4749 0.0420 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -1.1357 -0.8762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9830 2.2393 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5184 0.6309 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1333 1.8722 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 0.2593 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 3.0131 0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0144 -0.3946 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7063 -2.6018 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 2.7369 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 2.2033 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1297 -2.8763 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 -3.8605 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8829 -2.0794 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 1.9383 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6793 3.0055 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9572 1.3678 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 2.2068 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 0.0538 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 2.7404 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6018 -1.1554 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 -2.3563 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 -1.1336 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2741 -2.3551 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -3.5431 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 -2.3181 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 -3.5199 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 1.6152 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 3.2834 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 0.5049 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 -0.0334 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1605 2.5549 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 1.9614 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 -0.7861 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 0.8747 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 2.0118 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6860 -3.8194 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2560 -2.9599 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7893 -2.1207 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -3.6536 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -4.2100 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 -4.6737 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5602 -2.9010 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5040 -1.3388 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5352 -1.6210 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7270 1.2605 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7944 2.0776 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8959 2.0155 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 2.9513 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -0.2364 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6848 -4.4890 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7420 -1.0698 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -2.3044 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 -4.4387 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 31 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 26 2 0 0 0 0
9 31 1 0 0 0 0
9 59 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 23 2 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
30 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)
4.3 InChlKey
LDWYSPDHYSLKIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)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
