3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 56 0 1 0 0 0 0 0999 V2000
-0.2825 1.5271 1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 -2.4527 2.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 -1.5734 -0.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 1.7960 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0654 -0.7555 0.6659 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 0.7598 -0.8890 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 0.2781 0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -2.1274 0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0856 1.2522 0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3645 1.7026 1.3107 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4489 1.0426 -1.0571 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2034 1.7886 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9840 2.3447 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0912 1.7276 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2550 0.2332 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2305 -0.4106 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1666 -1.3571 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 1.4628 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 -2.0811 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 0.9906 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 -2.7273 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 -3.0963 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.5519 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 1.8606 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 -0.6610 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 0.4341 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2162 1.7440 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 -1.9593 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7348 -0.9911 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0515 -0.7948 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2066 0.5950 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 2.2563 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0416 1.1005 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 2.8360 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1949 1.3470 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1012 3.4200 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 2.2408 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5561 1.2163 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2474 2.7616 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1858 -0.0557 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 0.1043 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 -1.1153 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3227 1.7545 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7389 0.0663 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8546 -3.4539 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 -4.1257 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 2.8400 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 2.6320 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1531 -2.8589 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7913 -1.5590 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0945 1.1627 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 29 1 0 0 0 0
8 28 2 0 0 0 0
8 29 1 0 0 0 0
9 31 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
4.2 InChl
InChI=1S/C22H20N6O3/c29-20-3-1-2-17-15-8-14(11-27(17)20)10-26(12-15)21(30)13-25-7-5-18-16(22(25)31)9-23-19-4-6-24-28(18)19/h1-7,9,14-15H,8,10-13H2/t14-,15+/m1/s1
4.3 InChlKey
XNWDMCVMMIHOIV-CABCVRRESA-N
4.4 Canonical SMILES
C1[C@@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)CN4C=CC5=C(C4=O)C=NC6=CC=NN56
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
