3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-1.5521 -5.0980 0.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6557 -0.0497 -0.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8625 -2.3803 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -0.7642 0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 1.6350 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 1.5690 -0.1987 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8623 -0.7715 -0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -3.4110 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7462 -2.8452 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -1.0552 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8222 -4.6394 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4805 -4.1050 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 0.0006 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 1.3143 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 2.1243 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 0.5445 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0992 1.2428 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6702 0.8094 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2957 3.4984 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5788 -0.1037 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 3.8868 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 1.9807 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 2.9051 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9488 0.1526 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 2.2368 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 1.3228 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 -3.0409 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -3.6814 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 -3.0668 2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -2.0890 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5201 -4.4258 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 -5.4507 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0497 -4.5207 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -3.8891 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 4.2396 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2348 -1.0175 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 4.9374 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 2.7088 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 3.1921 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 3.1468 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4805 1.5338 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5252 -1.6208 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 -0.5863 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 10 2 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 17 1 0 0 0 0
6 23 2 0 0 0 0
7 24 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 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 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 24 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)aniline
4.2 InChl
InChI=1S/C19H17N5O2/c20-13-4-1-3-12(11-13)17-22-15-14-5-2-6-21-19(14)26-16(15)18(23-17)24-7-9-25-10-8-24/h1-6,11H,7-10,20H2
4.3 InChlKey
RQPKSOWRJPRYCN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)N
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
