3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-5.8437 3.8129 1.1894 Br 0 0 0 0 0 0 0 0 0 0 0 0
-8.0288 0.3476 -1.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9582 2.4704 -0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 -1.5666 -1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1341 -3.4134 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 1.2532 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5523 2.6588 0.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9902 0.3206 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -0.5621 2.0134 N 0 0 3 0 0 0 0 0 0 0 0 0
3.7766 -1.0074 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4883 1.6138 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 1.2049 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 0.6206 2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 -0.0467 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6717 -1.2055 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -1.0141 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 -0.3803 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7548 2.1002 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8786 0.5205 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8382 1.7289 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -1.0838 3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7241 -2.2785 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7099 1.5880 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 -1.9477 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -2.9199 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1025 -0.6621 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5435 -2.6507 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -1.3209 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -2.6065 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 -0.3486 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 0.2187 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8389 0.2494 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5119 1.4511 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5605 -0.9240 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9064 1.4792 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 0.3057 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9550 -0.8958 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7407 3.8117 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6514 -0.9218 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 1.7072 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 2.5955 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 1.1477 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 0.3020 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -1.6284 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5701 -0.6465 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 -2.1760 3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9191 -0.8345 4.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9048 2.1018 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6681 1.3621 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3897 -3.9252 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6232 0.1132 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 -2.8689 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5898 -2.4239 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5102 -3.5354 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7715 -3.3739 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 0.6662 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 -1.7705 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 2.3337 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 -1.8738 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4496 -1.8430 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4187 4.6579 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1404 3.7184 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1325 4.0487 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7280 -0.7253 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4332 -1.3145 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4347 -1.6484 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 27 1 0 0 0 0
5 22 2 0 0 0 0
6 31 2 0 0 0 0
7 35 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 28 1 0 0 0 0
10 31 1 0 0 0 0
10 57 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 37 2 0 0 0 0
34 59 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
39 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(10-bromo-4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][3]benzazepine-6-carbonyl)phenyl]-3,4-dimethoxybenzamide
4.2 InChl
InChI=1S/C29H27BrN2O7/c1-32-12-11-19-20(26(37-4)28-27(24(19)30)38-15-39-28)14-21(32)25(33)16-5-8-18(9-6-16)31-29(34)17-7-10-22(35-2)23(13-17)36-3/h5-10,13-14H,11-12,15H2,1-4H3,(H,31,34)
4.3 InChlKey
UZXLNABXEWBBMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C=C1C(=O)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4)OC)OC)C(=C5C(=C2Br)OCO5)OC
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
