3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
7.9705 3.9635 -0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9021 -1.6807 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 -2.0958 -0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 0.7613 -0.6845 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -0.0322 -0.7672 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3577 0.5606 0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -1.0618 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7699 -1.8804 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 0.2512 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 -1.3142 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 1.2112 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 -1.5854 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -3.2152 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 -1.7692 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -2.9125 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -3.7258 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 1.3312 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0570 2.0157 0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8630 -2.5235 -1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -0.6884 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -1.1203 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2189 -2.1997 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 -0.3645 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7596 2.2565 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1007 2.9409 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9521 3.0611 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0601 -0.7828 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 1.1716 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7689 0.3990 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6997 2.5285 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0198 1.0016 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9505 3.1311 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1107 2.3676 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 -0.9847 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -3.8825 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 -3.0211 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0916 -3.3120 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 -4.7579 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 -3.3663 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6618 -0.0978 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 0.7113 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 1.9342 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9247 -2.7982 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0073 0.4580 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4158 2.3405 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 3.5649 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 1.2173 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7825 -0.6607 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 3.1325 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9239 0.4083 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0213 4.1947 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0845 2.8368 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4573 3.9118 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 53 1 0 0 0 0
2 27 2 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 10 2 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
18 25 2 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 27 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]-N-phenylbenzamide
4.2 InChl
InChI=1S/C27H20N4O2/c32-22-16-12-18(13-17-22)25-23-8-4-5-9-24(23)26(31-30-25)28-21-14-10-19(11-15-21)27(33)29-20-6-2-1-3-7-20/h1-17,32H,(H,28,31)(H,29,33)
4.3 InChlKey
UPKNGUQNXSMHBE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC3=NN=C(C4=CC=CC=C43)C5=CC=C(C=C5)O
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
