3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
4.7948 -3.1372 -0.5682 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4314 2.8820 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 2.2297 0.5399 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.8404 1.2150 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5330 -0.1028 0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 2.0994 -0.0984 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1514 1.7578 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 2.0540 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2011 2.8249 -1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 2.8798 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 2.6626 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 1.6985 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 2.3903 1.1977 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.2285 0.7066 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4839 -0.9786 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9126 -0.6348 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -2.4220 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 1.1059 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 -1.5886 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 -2.6010 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 0.1544 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 -1.1902 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8727 -2.5850 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 -2.7836 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 -2.7519 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 -2.9505 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -2.9347 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0624 3.1254 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 1.6979 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6202 0.7703 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 2.4112 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3072 1.0176 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4395 2.7918 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 3.8230 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1913 3.9195 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6275 2.9232 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 1.9235 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 3.6176 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 1.9474 2.1998 H 1 0 0 0 0 0 0 0 0 0 0 0
5.0076 3.4442 1.2896 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5055 1.8645 0.6416 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6350 -3.0702 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3535 -2.7222 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 2.1485 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -2.6426 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 0.4614 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0578 -1.9296 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2035 -2.4437 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 -2.7955 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 -2.7362 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -3.0906 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
M ISO 4 13 13 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-chlorophenyl)methyl]-2-[1-(trideuterio(113C)methyl)azepan-4-yl]phthalazin-1-one
4.2 InChl
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/i1+1D3
4.3 InChlKey
MBUVEWMHONZEQD-KQORAOOSSA-N
4.4 Canonical SMILES
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
[2H][13C]([2H])([2H])N1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
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
