3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.6006 2.6297 0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 0.2827 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 3.1803 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 1.4372 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 0.0745 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5235 1.0674 0.8227 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -6.1205 -0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 2.2700 -0.5939 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0577 1.7174 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 0.3431 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 -0.4544 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1880 2.5487 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 2.4250 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 -0.2087 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 1.9782 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5281 0.6386 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.9340 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 1.9906 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 1.5488 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 1.4283 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -2.6486 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -2.5947 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8689 1.2847 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 -4.0420 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -3.9880 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 -4.7117 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9713 -0.1424 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 3.2614 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 3.6086 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4220 1.4584 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4710 2.8517 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 3.0841 -2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 -1.2585 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 1.7953 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 1.4512 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2254 0.1022 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8609 2.4608 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 0.7766 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -2.1358 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.0389 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8543 1.6057 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 1.9461 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -4.5946 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -4.4981 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2369 -0.8345 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7455 -0.2072 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0286 -0.4761 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1946 -6.6063 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1997 -6.6458 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 11 2 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 27 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(4-aminophenyl)-5-methyl-N-propyl-5H-[1,3]dioxolo[4,5-g]phthalazine-6-carboxamide
4.2 InChl
InChI=1S/C20H22N4O3/c1-3-8-22-20(25)24-12(2)15-9-17-18(27-11-26-17)10-16(15)19(23-24)13-4-6-14(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3,(H,22,25)
4.3 InChlKey
OFUDZKKOKPGXOH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCNC(=O)N1C(C2=CC3=C(C=C2C(=N1)C4=CC=C(C=C4)N)OCO3)C
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
