3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
-0.6083 2.1401 -2.2020 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.4443 -4.9018 -1.9427 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 5.7285 -0.1094 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9291 -2.6956 2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7930 -0.7463 -2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -1.0868 2.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1611 0.3974 -1.0921 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -2.0883 -1.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2995 1.3168 -1.5094 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2722 -0.3110 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 0.0198 -0.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7479 -1.7529 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6738 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -2.0685 2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 0.3082 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 0.0214 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 1.4270 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 -1.1167 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 -0.4453 2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -1.5153 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -1.1514 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.1360 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 1.7931 0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4130 -1.2338 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1800 -0.6787 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 1.5596 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 0.7748 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2184 -0.2375 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 2.4234 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1994 3.1299 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1135 -2.3829 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 3.7455 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 4.0995 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4309 0.2582 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1881 -3.1735 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -3.3672 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 -0.2387 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4474 -0.0280 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -1.9074 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 -2.4859 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 1.6993 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5049 0.6526 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5737 -3.0815 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3837 -2.0339 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2713 0.4089 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 1.0207 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2248 0.4250 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 0.3752 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 -0.9026 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 -1.6370 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8870 -1.9082 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7084 2.0052 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 0.7863 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -0.2840 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -1.5256 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4217 2.3299 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8555 2.0039 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7919 0.2881 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2117 1.2838 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8812 0.2908 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -0.8025 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0296 3.4102 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1594 -2.4989 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 4.5079 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6366 -3.8951 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0797 2.1829 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2339 1.2640 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 36 1 0 0 0 0
3 33 1 0 0 0 0
4 20 2 0 0 0 0
5 34 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 34 1 0 0 0 0
8 18 1 0 0 0 0
8 35 2 0 0 0 0
9 34 1 0 0 0 0
9 66 1 0 0 0 0
9 67 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 47 1 0 0 0 0
17 23 2 0 0 0 0
17 29 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
30 62 1 0 0 0 0
31 36 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
4.2 InChl
InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
4.3 InChlKey
DHMTURDWPRKSOA-RUZDIDTESA-N
4.4 Canonical SMILES
C1CN(CCC1CC(=O)N2CCC(CC2)C3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N
4.5 lsomeric SMILES
C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N
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
