3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
2.0175 2.1205 1.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 0.6991 2.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 -1.4865 0.8894 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -1.4816 -1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 2.0528 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3246 2.6269 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2651 0.3847 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 4.2068 0.6677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5055 3.1308 -1.5407 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6351 4.4773 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7788 3.2861 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2516 3.6094 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7067 2.2368 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2118 2.4352 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 1.6177 -2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 1.9704 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 0.8324 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1347 1.0494 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 0.9113 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 -0.3826 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6356 -0.8480 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0184 -2.5692 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 -1.4061 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 -2.8437 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 -3.3656 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6320 -2.2697 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 -1.0423 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 -3.9400 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4529 -4.4618 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 -2.7935 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5392 -1.5661 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4081 -4.7490 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2851 -2.4417 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7354 5.1508 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 3.3114 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5705 4.9734 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8149 5.1482 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 3.0605 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 3.7990 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 4.4234 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 3.1635 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6403 2.7105 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6375 1.2821 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 1.4474 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 0.3141 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2265 -0.5112 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0162 -0.2259 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 0.7780 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 -2.2519 -1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7909 -3.1441 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2957 -2.5494 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 -0.4018 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6252 -4.1673 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0318 -5.0920 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4129 -3.4747 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8881 -1.3007 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 -5.6034 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2180 -2.8512 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 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 49 1 0 0 0 0
25 29 2 0 0 0 0
25 50 1 0 0 0 0
26 30 1 0 0 0 0
26 51 1 0 0 0 0
27 31 2 0 0 0 0
27 52 1 0 0 0 0
28 32 2 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
4.2 InChl
InChI=1S/C26H25N3O4/c30-24(17-33-21-9-5-2-6-10-21)28-14-18-13-20(16-28)23-12-11-22(26(32)29(23)15-18)27-25(31)19-7-3-1-4-8-19/h1-12,18,20H,13-17H2,(H,27,31)/t18-,20+/m0/s1
4.3 InChlKey
DPGGUKYITXXBFQ-AZUAARDMSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)NC(=O)C4=CC=CC=C4)C(=O)COC5=CC=CC=C5
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
