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
-4.4723 3.8481 -0.0027 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 -3.0156 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -3.2799 -0.3402 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6100 -1.1220 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4938 0.2373 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 -1.8352 0.1770 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3813 -1.4127 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -1.5403 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 -2.2355 1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -2.6262 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 -2.3642 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -1.7936 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -4.0822 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 -0.9640 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5586 0.9708 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 0.4191 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 2.4678 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 -1.5578 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 1.2209 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0871 2.8127 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4543 -0.7580 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 0.6285 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 3.0342 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7976 2.9098 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 3.3548 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 3.2304 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7977 3.4530 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4361 -2.9095 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6802 -0.3578 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6891 -1.4712 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -1.4168 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0006 -0.5791 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 -3.2367 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0905 -1.7748 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 -2.1774 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 -3.4069 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 -2.7735 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 -1.3862 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7756 -4.6807 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -4.7927 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0944 -3.4598 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 2.8511 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 2.9414 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4340 -2.6365 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 2.3034 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4391 -1.2159 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2197 1.2498 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 2.9579 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 2.7359 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 3.5242 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 3.3022 -2.1881 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
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-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
4.3 InChlKey
MBUVEWMHONZEQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
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
