3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-4.2815 -0.5864 -1.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0569 3.1376 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -4.2376 -0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1585 1.6138 1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 3.0176 -0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 1.0889 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 -2.3861 0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -0.3453 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 -1.1277 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 1.7534 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7224 -1.0286 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6686 -2.4259 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 1.9186 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2657 1.3692 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -2.5588 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 -2.9049 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8373 0.1675 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 -2.5286 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 -3.1767 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 -1.0723 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 -3.0951 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 2.0463 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 2.1269 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -0.2789 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 -0.4025 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.3680 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 1.6744 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6509 0.4731 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2278 0.9715 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4625 1.6758 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5144 1.0061 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8981 0.8202 2.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8106 3.6626 -1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 2.6988 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 1.1479 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -0.4868 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8546 -3.0253 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6213 -2.9963 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -2.4857 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7812 -3.9928 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 -3.1156 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 -4.2626 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -1.4796 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 2.4653 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3352 1.1927 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 2.7985 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 3.0725 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4850 -1.2114 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6076 -1.0024 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5914 -0.8782 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5624 2.2640 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5768 0.1260 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 1.4874 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2486 0.3827 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5087 0.0675 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5907 1.4920 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0078 3.2865 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 3.6091 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 4.7231 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 21 2 0 0 0 0
4 29 1 0 0 0 0
4 32 1 0 0 0 0
5 30 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 43 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 18 1 0 0 0 0
10 22 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 36 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
14 23 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 24 2 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 49 1 0 0 0 0
26 31 2 0 0 0 0
26 50 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-6-oxobenzo[b][1,4]benzoxazepine-3-carboxamide
4.2 InChl
InChI=1S/C26H26N2O5/c1-4-28-20-16-18(10-12-22(20)33-21-8-6-5-7-19(21)26(28)30)25(29)27-14-13-17-9-11-23(31-2)24(15-17)32-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,29)
4.3 InChlKey
VUJKWWZHYXVCDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=CC(=C2)C(=O)NCCC3=CC(=C(C=C3)OC)OC)OC4=CC=CC=C4C1=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
