3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 78 0 1 0 0 0 0 0999 V2000
-6.0730 5.8066 0.2042 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.8639 0.1885 -1.9451 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 -0.5619 2.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 2.8154 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 -1.2935 -1.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 -0.1730 2.1737 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 1.1602 -0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -2.3560 0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5079 1.2936 0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 0.3580 1.3478 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 0.8977 0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5550 1.2526 1.6991 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5978 0.0328 0.2506 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8831 0.4811 2.8764 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0996 1.8051 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 1.3168 2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 1.3519 3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -1.2587 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 0.6956 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2565 1.5700 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 -3.7175 -0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6095 -4.3041 -0.7528 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2909 -5.7412 -1.2468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8356 -4.5968 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -6.6374 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -6.0242 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 2.6285 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 -4.2410 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -6.4079 -1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7870 1.0298 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4299 2.2632 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 3.9766 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 3.2462 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 4.9596 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2232 1.7287 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 0.0711 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9811 4.5943 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 1.4686 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8723 -0.1891 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3084 0.5097 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 0.0962 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6445 2.3299 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6419 0.0548 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 0.0383 3.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 1.8815 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 1.9591 4.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7983 0.6935 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 1.9599 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 -3.6897 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8925 -2.2057 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 -3.6884 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 -5.6550 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 -4.6072 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0903 -4.1744 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4913 -7.6180 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5731 -6.8212 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 -6.6477 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 -6.0244 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9736 2.0101 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -3.2147 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 -4.5680 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7554 -4.8632 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 -6.6531 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1461 -7.3427 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8650 -5.7575 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7024 1.2164 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 4.2762 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2630 2.9469 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 6.0062 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 2.4782 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3431 -0.5096 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8106 2.0207 -2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5051 -0.9390 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 40 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 15 2 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 19 1 0 0 0 0
9 30 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
23 29 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 32 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 34 2 0 0 0 0
32 67 1 0 0 0 0
33 37 2 0 0 0 0
33 68 1 0 0 0 0
34 37 1 0 0 0 0
34 69 1 0 0 0 0
35 38 1 0 0 0 0
35 70 1 0 0 0 0
36 39 2 0 0 0 0
36 71 1 0 0 0 0
38 40 2 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,6S,7R)-6-N-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-2-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
4.2 InChl
InChI=1S/C31H33Cl2N3O4/c1-17-4-3-5-23(18(17)2)35-29(38)27-31-15-14-24(40-31)25(28(37)34-22-12-10-21(33)11-13-22)26(31)30(39)36(27)16-19-6-8-20(32)9-7-19/h6-15,17-18,23-27H,3-5,16H2,1-2H3,(H,34,37)(H,35,38)/t17-,18-,23+,24-,25-,26-,27+,31+/m1/s1
4.3 InChlKey
ATJQTGHEYDPPED-VWGQYIPRSA-N
4.4 Canonical SMILES
C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@H]2[C@@]34C=C[C@@H](O3)[C@H]([C@@H]4C(=O)N2CC5=CC=C(C=C5)Cl)C(=O)NC6=CC=C(C=C6)Cl
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
