3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-3.7795 -2.6981 -1.6204 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4645 -0.0678 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 -1.2997 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 -2.8486 0.4354 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 0.0854 0.7633 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3483 -0.9716 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4502 -0.3721 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 -1.2144 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -1.1715 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 -1.9815 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2565 0.1587 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9732 1.2000 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4571 1.0630 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 2.1385 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -2.2536 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0207 2.3859 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -2.0117 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 -2.1069 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9980 -0.7604 1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0176 -0.3745 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 1.3440 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 0.0786 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 1.8786 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 1.0518 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 1.1204 -1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7258 -1.3136 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 2.0996 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 -0.3853 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 3.1232 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0046 -1.7745 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 3.3355 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6360 -1.3047 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 3.8474 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 0.6505 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 -0.3477 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1178 -1.7436 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1951 -0.2900 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 -2.1575 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -0.6342 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 -2.0370 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4742 -3.0107 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 -0.7677 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6811 0.6495 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 1.7561 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4635 1.0752 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1499 0.5514 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0058 1.2548 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7419 3.0933 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 1.7031 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4701 2.9748 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8988 2.9731 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 -3.0308 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4317 -1.5264 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -2.7395 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -2.6725 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2793 -3.7181 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0083 -2.4309 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -0.8868 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 -0.3098 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 2.0448 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 0.7536 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 0.1314 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3302 1.6439 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3216 -1.6979 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 1.7473 2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4917 -0.0266 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 3.5368 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5049 -2.4873 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 3.8968 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6332 -1.6469 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 4.8080 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 6 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 56 1 0 0 0 0
4 57 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 18 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 1 0 0 0 0
20 26 2 0 0 0 0
21 23 1 0 0 0 0
21 27 2 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 30 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
29 33 1 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
30 68 1 0 0 0 0
31 33 2 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide
4.2 InChl
InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)
4.3 InChlKey
NWPJLRSCSQHPJV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N
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
