3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
6.8465 2.3079 1.4144 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2660 3.8470 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 -3.0553 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 2.4296 -1.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.5889 1.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 4.8254 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9205 -3.6219 0.8294 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 -2.1595 1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -4.0547 -0.3827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -1.0189 -1.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 2.5208 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 2.4109 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 3.4136 -0.3369 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9397 -0.4760 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -1.7008 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6323 0.7622 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5482 1.6487 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 2.0134 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -1.4904 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1098 0.1847 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5300 3.2847 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -2.7960 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 -1.7783 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -3.2708 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 -2.5261 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -3.6624 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 -2.2363 -0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5767 -0.5968 -2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 0.1776 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 1.5641 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3838 -0.4892 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 2.2840 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1940 0.2307 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 1.6171 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 1.5188 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 2.8916 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 3.4119 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4070 1.9301 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5756 3.0969 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8909 -0.2558 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4197 -0.7338 -2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0236 -1.9527 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 -2.5485 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7135 0.5826 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3103 0.9398 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 1.7019 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 2.1661 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 -0.8981 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7831 -0.8960 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5423 1.8327 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9970 2.8320 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -0.2289 3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9820 0.1221 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2867 2.0191 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -2.5760 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6985 -3.3677 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -0.4811 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6969 4.9640 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0501 5.3730 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3036 -4.4480 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7371 -4.3123 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5482 -0.3886 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3124 0.0163 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1118 -1.4745 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 2.0948 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4950 -1.5683 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 3.3633 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9225 -0.2880 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 21 2 0 0 0 0
3 27 2 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
4 54 1 0 0 0 0
5 20 1 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 13 1 0 0 0 0
6 58 1 0 0 0 0
6 59 1 0 0 0 0
7 22 1 0 0 0 0
7 24 1 0 0 0 0
7 60 1 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 62 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 61 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 65 1 0 0 0 0
31 33 2 0 0 0 0
31 66 1 0 0 0 0
32 34 2 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
4.2 InChl
InChI=1S/C24H34FN7O2/c25-18-10-8-17(9-11-18)15-30-22(33)19-16-31-24-29-14-5-2-1-4-13-28-23(34)20(26)7-3-6-12-27-21(19)32-24/h8-11,16,20H,1-7,12-15,26H2,(H,28,34)(H,30,33)(H2,27,29,31,32)/t20-/m0/s1
4.3 InChlKey
ONIHBIZGUJZDHG-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CCCNC2=NC=C(C(=N2)NCCCCC(C(=O)NCC1)N)C(=O)NCC3=CC=C(C=C3)F
4.5 lsomeric SMILES
C1CCCNC2=NC=C(C(=N2)NCCCC[C@@H](C(=O)NCC1)N)C(=O)NCC3=CC=C(C=C3)F
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
