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
-8.3495 -1.0552 -0.4972 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 2.4251 0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.6946 0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0893 1.4785 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 0.6321 0.0778 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0654 0.1545 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 -0.3961 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 1.5252 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -0.2567 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 2.0204 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 -0.7249 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0717 1.9807 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5305 1.1251 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 -1.1133 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 0.2367 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8203 -0.5239 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7154 3.4907 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3072 -0.9429 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 0.9460 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4799 -2.5162 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 1.0012 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -1.3366 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9816 -1.3073 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0864 0.6078 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6362 -3.2963 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5294 -0.5612 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8864 -2.6920 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0693 -2.5959 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -1.1639 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 -0.8644 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 -1.7900 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 2.0599 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 2.7158 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 3.7050 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8721 3.9090 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 4.0281 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6363 -1.5575 1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5292 -3.0421 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 1.9093 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9696 -0.8542 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 1.2224 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 -4.3770 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 -3.2968 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 -3.0748 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 -2.3884 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4388 -3.3235 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 19 2 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 18 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 23 2 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 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
10-(4-bromo-3-methylphenyl)-7-methyl-9,11-dihydroisochromeno[4,3-g][1,3]benzoxazin-5-one
4.2 InChl
InChI=1S/C23H18BrNO3/c1-13-9-16(7-8-20(13)24)25-11-15-10-19-17-5-3-4-6-18(17)23(26)28-22(19)14(2)21(15)27-12-25/h3-10H,11-12H2,1-2H3
4.3 InChlKey
RWSKWDHOBWMBOD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2CC3=CC4=C(C(=C3OC2)C)OC(=O)C5=CC=CC=C54)Br
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
