3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-1.7690 2.4624 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7156 -1.3302 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 -0.5227 -0.1636 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2889 0.3338 0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9897 -2.8768 0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9410 -1.8248 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1640 -1.7665 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 -2.1117 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8902 -2.6731 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -0.6229 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 -0.0514 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7070 0.7388 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 1.4302 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 1.3581 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 1.6857 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 1.6279 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 2.2759 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4990 2.2099 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 2.5341 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7167 1.4693 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 1.7085 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 0.6960 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 -0.4973 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2238 -0.6274 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 -1.5734 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -4.0524 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2590 -2.6552 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 -0.7949 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0291 -2.2029 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 -2.8341 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3342 -1.2305 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 -3.7443 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9517 -2.4640 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -1.2520 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6116 -1.1182 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -0.1243 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1036 -0.6746 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 1.4406 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 0.5947 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 2.0360 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 1.7873 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 1.3827 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 2.5393 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8231 2.9907 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 2.6454 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 0.8537 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 -1.5124 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -3.0402 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7003 -3.8109 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1067 -4.4215 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 -4.8117 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 25 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 20 2 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide
4.2 InChl
InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
4.3 InChlKey
WROHEWWOCPRMIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2
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
