3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
3.7401 -2.0753 -1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8525 0.1144 1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 1.2145 -0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 -0.3734 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8492 1.0413 0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 -0.7838 -0.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 1.9851 -1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4307 1.4188 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9789 2.4170 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 1.9910 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 1.4769 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 0.6077 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 0.0068 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -0.8818 1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 0.7129 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -1.6824 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 -2.2348 1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -2.6443 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 -0.0991 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4996 -0.6069 -1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 0.5291 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 -0.2915 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8432 -0.5639 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0878 -1.2785 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8386 2.6960 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 1.7150 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 2.4366 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 3.4316 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 3.0250 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 1.6217 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 0.7417 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 2.4663 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 0.1587 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1112 0.7398 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 -0.6159 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5646 -2.9194 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -3.6633 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 -0.3657 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7385 -1.2503 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 0.8387 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 -1.3774 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8994 -1.1105 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3895 -0.8962 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8946 -2.3527 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
23 24 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl]acetamide
4.2 InChl
InChI=1S/C18H20N4O2/c1-12(23)20-15-5-6-17(19-8-15)21-9-13-7-14(11-21)16-3-2-4-18(24)22(16)10-13/h2-6,8,13-14H,7,9-11H2,1H3,(H,20,23)/t13-,14+/m1/s1
4.3 InChlKey
GTRNIURFMXHQRF-KGLIPLIRSA-N
4.4 Canonical SMILES
CC(=O)NC1=CN=C(C=C1)N2C[C@H]3C[C@@H](C2)C4=CC=CC(=O)N4C3
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
