3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
3.5519 0.3011 1.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.4155 0.6062 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4583 1.9030 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9225 -1.2706 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 -5.3519 2.5175 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 4.2908 0.9139 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2765 3.6235 -1.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1057 4.6574 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 4.3129 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 3.6836 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6925 2.9233 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8433 2.2296 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 3.5047 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 1.3102 -2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9738 0.6167 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -0.4027 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 -0.0259 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4630 2.2518 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2745 -1.7909 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 1.0236 1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 2.3191 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 -0.1371 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3157 1.1583 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7533 -2.5772 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2336 -2.3191 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -0.0699 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 -3.8914 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6713 -3.6334 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 -1.2742 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1504 -4.4196 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0336 -2.3317 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 -4.6974 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8057 -3.4579 -1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6418 -2.3824 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1357 -3.4917 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5762 5.0338 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 3.8840 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1464 4.6589 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7086 5.6660 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 4.0221 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 5.3439 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 4.6739 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 2.9501 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 3.0663 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 2.5029 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1863 4.3980 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7386 3.6130 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2609 1.5361 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 -0.7199 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 0.9562 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 3.2687 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -1.0835 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 1.2300 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0005 -2.1694 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 -1.7210 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 -4.0442 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 -5.4422 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -2.3002 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -4.3072 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6731 -2.3587 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7563 -4.3589 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 29 1 0 0 0 0
4 34 2 0 0 0 0
5 32 3 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 14 2 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 49 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 26 2 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
24 27 2 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
34 35 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1R,9S)-6-oxo-11-[(4-pyridin-2-ylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
4.2 InChl
InChI=1S/C30H26N4O/c31-16-22-4-3-5-25(14-22)27-11-12-29-26-15-23(19-34(29)30(27)35)18-33(20-26)17-21-7-9-24(10-8-21)28-6-1-2-13-32-28/h1-14,23,26H,15,17-20H2/t23-,26+/m0/s1
4.3 InChlKey
DQVPBDUFPKDICT-JYFHCDHNSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)C4=CC=CC(=C4)C#N)CC5=CC=C(C=C5)C6=CC=CC=N6
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
