3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
7.2451 0.9243 2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 1.1125 1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 -4.6761 2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 2.2232 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 0.9574 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 -1.6002 1.5147 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -2.7486 2.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5424 -0.0558 -0.5719 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 0.2250 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8360 -0.0042 -0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3069 -1.2914 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2882 -2.1302 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6935 -3.3070 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 0.4324 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8088 -1.7898 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -3.6452 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 -4.1524 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7343 -2.6330 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 2.0128 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 -3.8112 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 2.9408 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7732 -0.2380 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2598 4.2449 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1144 2.4690 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 0.1055 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 5.1162 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 3.3406 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 -1.1044 -2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 4.6641 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 0.3120 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 0.2049 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 0.6340 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 0.5268 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7654 0.7412 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -0.0776 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 0.9110 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5365 -0.8803 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 -5.0743 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 -2.9260 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1429 -2.3689 -3.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8598 -4.4634 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3670 -0.5997 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5593 4.6139 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1295 1.4389 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 6.1471 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7798 2.9871 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4777 -1.6046 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 -1.9035 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -0.4898 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8648 5.3423 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 0.2200 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 0.0762 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1885 0.6180 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7922 0.9928 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 27 2 0 0 0 0
24 44 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
4.2 InChl
InChI=1S/C25H20BrN5O3/c1-15(17-10-7-11-18(26)14-17)28-31-25(34)22(27-23(32)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(33)30-29-21/h2-14,22H,1H3,(H,27,32)(H,30,33)(H,31,34)/b28-15+
4.3 InChlKey
UCUHFWIFSHROPY-RWPZCVJISA-N
4.4 Canonical SMILES
CC(=NNC(=O)C(C1=NNC(=O)C2=CC=CC=C21)NC(=O)C3=CC=CC=C3)C4=CC(=CC=C4)Br
4.5 lsomeric SMILES
C/C(=N\NC(=O)C(C1=NNC(=O)C2=CC=CC=C21)NC(=O)C3=CC=CC=C3)/C4=CC(=CC=C4)Br
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
