3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 70 0 1 0 0 0 0 0999 V2000
7.4088 3.4760 -0.6046 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 -2.7579 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 1.1837 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 1.1228 -0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5155 -0.8853 -0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 1.0928 1.6518 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0209 0.0522 1.8457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -2.2231 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 2.1071 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3354 2.5374 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6762 2.4894 -0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4656 3.5552 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5594 3.5317 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 3.6491 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7555 0.4650 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 0.5954 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5480 -0.7663 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3873 -1.5867 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 -1.0882 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4672 -1.5806 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 0.2340 2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 0.4121 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -3.0663 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 -0.4523 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 1.4410 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -4.2054 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 -2.7386 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 -0.2877 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 1.6059 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 0.7415 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -5.0171 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 -3.5503 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -4.6895 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 0.9124 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 -0.0961 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7009 0.1364 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7866 2.2969 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 1.3532 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4740 2.7933 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5406 2.6776 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 3.2947 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5575 4.5310 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9438 4.4942 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1068 3.2623 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 2.8183 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 4.5856 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4483 -1.5729 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -2.6127 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 -1.0412 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -0.6220 3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0301 1.1182 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 -2.4339 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -1.2584 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 2.1291 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7192 -4.4723 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 -1.8503 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 -0.9697 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 2.4127 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 -5.9040 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 -3.2935 -3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 -5.3210 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 -1.0429 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1150 -0.6286 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2840 1.5562 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 18 2 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 15 2 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 34 2 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 53 1 0 0 0 0
25 29 2 0 0 0 0
25 54 1 0 0 0 0
26 31 1 0 0 0 0
26 55 1 0 0 0 0
27 32 2 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
31 33 2 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 38 2 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11R,15S)-5-anilino-4-[[4-(6-fluoropyridin-2-yl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
4.2 InChl
InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1
4.3 InChlKey
BBIPVJCGIASXJB-PKTZIBPZSA-N
4.4 Canonical SMILES
CN1C(=O)C2=C(N(N=C2N3C1=NC4C3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7
4.5 lsomeric SMILES
CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7
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
