3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-3.4535 3.5472 -0.4111 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 0.7318 1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -2.8816 0.6460 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8632 -3.2121 0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3455 0.8456 0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -2.4988 0.4329 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3548 2.9575 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4630 -2.4860 -1.5085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5770 -3.0857 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0887 -1.4993 0.1436 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1103 -1.1780 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6074 -3.4918 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -3.1030 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 -3.8233 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 -2.4871 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 -0.4556 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2761 -1.2106 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -1.2770 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 -4.6141 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6464 1.3458 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 -0.1957 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8237 2.7052 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 1.1145 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 -0.4587 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9810 3.4389 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0703 2.1617 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 0.5885 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4233 1.8987 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 4.7090 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4073 4.8977 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9163 4.3222 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7640 2.6943 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 -2.3114 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -4.1325 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1115 -1.4494 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 -0.4562 -0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 -0.7112 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2186 -4.4094 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -3.0633 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3109 -4.0762 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -2.3734 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3809 -3.7919 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -4.8528 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 -0.3839 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 -0.7165 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 -0.3544 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5921 1.4219 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 -4.8757 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -4.7996 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 -5.1968 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 1.3495 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 -1.4684 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9575 3.0883 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6853 3.1626 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8957 0.3329 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5046 5.4468 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9483 5.7640 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7543 5.0273 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4552 4.4389 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2097 4.6380 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3565 3.6158 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9370 2.2406 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1686 2.0426 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 30 1 0 0 0 0
2 20 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 18 2 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 35 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 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 29 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,4S,5R)-5-[5-[4-(dimethylamino)phenyl]-2-methylpyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C25H31N5OS/c1-28(2)19-8-6-17(7-9-19)22-14-23(29(3)27-22)21-16-30-11-10-18(21)13-20(30)15-26-25(31)24-5-4-12-32-24/h4-9,12,14,18,20-21H,10-11,13,15-16H2,1-3H3,(H,26,31)/t18-,20+,21-/m0/s1
4.3 InChlKey
WCOCTAQAUJSLRB-TYPHKJRUSA-N
4.4 Canonical SMILES
CN1C(=CC(=N1)C2=CC=C(C=C2)N(C)C)[C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)C5=CC=CS5
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
