3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-1.2343 3.3311 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 -1.2961 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 -3.4703 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 1.6409 -0.0700 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.5761 -1.0176 -0.8208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0652 0.6129 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 0.9893 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 2.3261 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4024 0.0416 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 2.9531 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 0.3848 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 1.3753 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0205 2.6913 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.6610 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 1.7265 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8236 0.0385 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2111 -0.4505 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -1.9217 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -2.3082 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4671 -0.0282 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7206 -0.5553 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 -0.1483 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8904 -1.2791 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -0.3563 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4149 0.0507 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0021 -2.2169 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9297 -0.0534 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -2.3994 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 0.4527 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 -0.3298 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 3.0225 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 3.7275 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4205 1.3944 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 2.1556 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2748 3.7278 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0497 2.0492 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 -2.7329 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.8515 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 -0.7897 2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 -0.0628 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4004 -1.3810 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4834 -0.4368 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0746 0.2870 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7955 -3.0586 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9901 0.1018 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 -3.3844 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 16 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
20 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 28 2 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-phenyl-9-(pyridin-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
4.2 InChl
InChI=1S/C23H18N2O3/c26-22-12-19(16-6-2-1-3-7-16)18-9-10-21-20(23(18)28-22)14-25(15-27-21)13-17-8-4-5-11-24-17/h1-12H,13-15H2
4.3 InChlKey
HQJAQJUGJGHYOM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)OCN1CC5=CC=CC=N5
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
