3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
-1.4201 -5.3331 -1.4330 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 2.5309 -1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5507 -0.8295 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 2.9707 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 0.5522 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 0.8005 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7790 1.2296 1.7830 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1076 -0.5430 1.2348 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3675 0.4631 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 -0.1165 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 1.2551 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 -0.9918 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 1.1786 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7477 1.7566 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.9383 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8163 2.1499 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 -0.6020 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3316 -2.4575 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9950 1.0725 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 1.6641 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 0.2907 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0416 0.1066 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2423 0.0198 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 1.8898 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 0.8089 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 1.6872 3.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 -3.2180 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0515 -3.0816 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2928 1.7722 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9500 -4.6026 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2207 -4.4661 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8358 -0.5013 -2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -5.2267 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9549 3.8011 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4471 -1.2705 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3546 4.3020 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 0.5568 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 2.2347 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6203 3.2161 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4164 -1.6657 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9645 -0.0932 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2617 -0.6100 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0518 2.6535 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 2.7790 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8221 1.3634 3.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0782 1.2773 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -2.7423 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4850 -2.4987 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1390 2.4136 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 -4.9521 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -6.3047 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8438 3.7377 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 4.5064 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4697 -2.3365 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8796 -1.1389 -4.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4745 -0.9401 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1016 3.6002 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5211 5.2813 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5224 4.3834 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 20 1 0 0 0 0
2 34 1 0 0 0 0
3 23 1 0 0 0 0
3 32 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 26 1 0 0 0 0
8 12 2 0 0 0 0
9 25 1 0 0 0 0
9 32 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 40 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
24 29 2 0 0 0 0
24 43 1 0 0 0 0
25 29 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 35 1 0 0 0 0
33 51 1 0 0 0 0
34 36 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[7-ethoxy-4-(3-fluorophenyl)-1-oxophthalazin-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
4.2 InChl
InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
4.3 InChlKey
XRPSUWYWZUQALB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC2=C(C=C1)C(=NN(C2=O)CC(=O)N(C)C3=CC4=C(C=C3)N=C(O4)C)C5=CC(=CC=C5)F
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
