3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
0.0395 -0.6181 1.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8444 1.4446 -1.8975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7625 3.2056 -0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6445 2.7246 1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2582 3.6492 -0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3324 -2.4414 1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 -3.5919 -0.7582 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6879 -2.9820 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -3.2715 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 -2.3427 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 -3.0515 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7777 -0.8555 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1089 -3.8795 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 0.0424 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -0.3761 2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0745 -1.1447 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 -2.1700 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6568 -0.3498 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 1.4046 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 -1.8375 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9904 1.0021 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4497 1.8808 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 -4.4087 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3275 -0.3708 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8250 0.5058 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 0.0771 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 1.8626 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4452 1.4339 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 2.3267 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2356 1.4435 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9280 4.0500 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 2.1696 2.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 4.4688 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 -2.8378 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -4.0654 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -4.3245 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6524 -3.0180 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -2.5356 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4629 -2.8610 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 -1.9856 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 -3.3627 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -4.9412 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -3.6910 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -0.9378 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 0.5097 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -1.5401 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 -1.8712 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 -1.0288 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1631 2.1080 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 -2.1251 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 -2.3920 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -5.4610 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 -4.0966 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 -4.4050 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 0.0855 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5248 -0.6095 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0768 1.7885 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5805 0.4258 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4364 2.0921 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7832 1.8283 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 5.0723 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 3.7404 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8998 4.0325 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 1.4597 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 1.7367 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 2.9953 3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 5.4947 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 4.4559 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 4.1321 -2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 22 1 0 0 0 0
3 31 1 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 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 1 0 0 0 0
12 18 2 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 2 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
4.2 InChl
InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
4.3 InChlKey
KEDQCFRVSHYKLR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)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
