3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-7.6882 1.3113 -0.3866 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 -2.7414 0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8998 3.1990 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4270 -0.2436 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5781 1.8471 -2.4657 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -1.9790 -0.3423 N 0 0 1 0 0 0 0 0 0 0 0 0
6.0799 0.5546 0.3109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9392 -2.4171 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 -1.2327 -0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 -0.5847 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 -1.3092 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -1.0328 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6740 0.8712 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3812 1.7319 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 -3.1125 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 -1.7822 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6085 2.0703 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 2.9101 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -1.5590 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 -0.0668 -1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 0.1269 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -0.5968 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6398 1.0464 -1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9604 -2.3191 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 0.7531 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 1.3665 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0951 1.1028 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0821 0.6911 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3974 0.5445 2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3656 0.8500 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -3.1564 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8473 -2.9067 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8556 -1.5983 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 -0.5047 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6241 -1.3573 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -0.2883 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 -1.9187 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3334 -0.3522 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2492 0.0174 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8863 1.0998 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 2.0040 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 1.5443 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6435 -3.8472 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -3.6345 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4627 1.8477 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0044 2.3448 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8138 3.8037 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1576 2.7158 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0694 0.5064 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -3.3940 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3844 -2.1212 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0010 -2.0487 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 2.1090 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1833 0.5089 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6221 0.2334 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4382 0.8250 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 20 2 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 25 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 3 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methyl-3-(3-morpholin-4-ylpropyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
4.2 InChl
InChI=1S/C23H26N2O4S/c1-16-22-17(14-25(15-28-22)6-3-5-24-7-9-27-10-8-24)12-19-21(26)20(29-23(16)19)13-18-4-2-11-30-18/h2,4,11-13H,3,5-10,14-15H2,1H3
4.3 InChlKey
GTVZTWOCDFXPMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=CC3=C1OC(=CC4=CC=CS4)C3=O)CN(CO2)CCCN5CCOCC5
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
