3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
0.2485 2.5286 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 -3.1298 1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -1.0174 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 1.8183 0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4512 -1.3176 0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 1.1633 -0.6497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 1.7844 -0.4752 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3920 0.4641 1.9359 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8025 0.6356 -0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4836 0.6193 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3962 1.6342 1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 1.8431 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 -0.8921 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0312 -0.6483 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.0359 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 -1.1253 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 -2.4862 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1104 1.6256 -0.9794 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1090 -2.3108 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -2.9691 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 2.7907 -1.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 -0.1655 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 2.0504 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -0.5112 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 0.4780 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3852 -1.8027 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 0.1517 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7133 -2.1111 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7009 -1.1359 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8409 0.4799 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 0.7510 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0421 1.5493 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 -0.2049 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 2.5714 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 1.4891 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 1.8751 -1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 2.7770 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3394 -1.6742 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 -0.9280 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 -0.6201 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 0.7850 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -2.6510 -3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -3.8615 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3774 3.7439 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 2.6213 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8538 2.9539 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2656 3.0785 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6299 -2.5763 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1451 0.9012 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9788 -3.1122 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7351 -1.3780 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R)-11-[(2R)-2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C22H22N4O3/c1-14(26-13-23-18-6-3-2-5-17(18)22(26)29)21(28)24-10-15-9-16(12-24)19-7-4-8-20(27)25(19)11-15/h2-8,13-16H,9-12H2,1H3/t14-,15-,16+/m1/s1
4.3 InChlKey
NBSGQDFOHRBDDN-OAGGEKHMSA-N
4.4 Canonical SMILES
C[C@H](C(=O)N1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2)N4C=NC5=CC=CC=C5C4=O
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
