3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
-2.9179 -1.1464 -0.2855 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 -0.8829 -2.2006 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 1.8068 -1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.5899 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7970 1.9319 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 2.9552 -0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7825 2.0455 1.3958 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2006 3.2821 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 1.7546 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 0.8645 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 2.6992 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 1.6753 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4043 -1.8302 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5462 -0.6738 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 -2.0410 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -3.0877 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 1.0777 2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -3.2675 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8131 -4.3118 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 1.5682 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 -4.5185 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 0.8666 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 0.6643 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6491 0.4246 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 1.1065 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9901 0.3385 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 -0.9314 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 0.6701 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5960 -1.8664 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3282 -0.2549 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9449 -1.5093 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 3.8119 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 2.2671 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 4.1489 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 3.5426 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7475 1.4974 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 2.0207 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 1.1033 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 0.0061 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0293 3.6670 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 2.2141 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -1.6608 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3409 -2.1586 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -1.1681 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -2.9373 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5706 -3.2951 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9962 0.8578 3.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6578 -3.4268 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -3.0866 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 -4.1921 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 -5.2032 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -5.3629 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 -4.7801 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 0.1655 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8810 2.1196 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6818 1.6490 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -2.8506 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3809 0.0115 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7002 -2.2221 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 14 2 0 0 0 0
3 20 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 17 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 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
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9S)-5-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C26H28N2O2S/c29-25(18-6-2-1-3-7-18)27-14-17-12-20(16-27)22-11-10-21(26(30)28(22)15-17)24-13-19-8-4-5-9-23(19)31-24/h4-5,8-11,13,17-18,20H,1-3,6-7,12,14-16H2/t17-,20+/m0/s1
4.3 InChlKey
CZBDKNHDHLSSOT-FXAWDEMLSA-N
4.4 Canonical SMILES
C1CCC(CC1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=C(C(=O)N4C3)C5=CC6=CC=CC=C6S5
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
