3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-5.6960 1.2376 3.2027 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.4554 -0.9267 S 0 0 0 0 0 0 0 0 0 0 0 0
11.2141 0.8334 1.7270 F 0 0 0 0 0 0 0 0 0 0 0 0
11.1527 -0.5725 0.0611 F 0 0 0 0 0 0 0 0 0 0 0 0
12.4728 1.1609 -0.0283 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8649 -1.1952 -2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 -2.5981 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -1.5776 2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7850 2.1484 -2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 -1.4493 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 -0.7887 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3447 1.3108 -0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4519 2.2711 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 -2.5225 -1.1363 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2980 -1.5334 0.9216 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6439 -3.6902 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3195 -3.0411 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2251 -1.9629 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -0.8830 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -1.5906 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 0.0002 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5505 0.5441 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 1.8422 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6729 -0.4885 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 2.3391 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 0.0854 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 -0.8521 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6571 1.8184 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1480 0.0175 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7660 1.0232 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1476 1.5328 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8442 -0.1724 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5539 0.9990 1.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9396 0.6317 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6625 1.8077 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2590 0.7360 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3313 1.5993 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8638 0.6582 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8438 1.7764 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -2.7854 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4022 -1.0161 1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -4.3365 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 -4.3199 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -3.3147 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -3.3859 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 -1.0747 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -2.6929 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -0.8842 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6153 0.1709 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 -2.5202 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 0.7557 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 -0.2438 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 0.7721 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 -0.1194 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1920 2.6171 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 1.6825 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 -0.8233 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4814 -1.3750 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5619 3.2336 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2607 2.6421 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9935 0.2781 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7724 -0.6910 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7676 2.8637 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7798 1.8102 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7024 -0.0403 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6571 1.0999 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 2.5882 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2542 1.4711 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 -0.9290 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9903 2.5693 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3355 0.9261 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4068 -0.2846 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9149 3.0192 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 36 1 0 0 0 0
8 27 2 0 0 0 0
9 39 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
11 54 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 28 1 0 0 0 0
13 37 1 0 0 0 0
13 39 1 0 0 0 0
13 73 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 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
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 36 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 34 2 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
35 37 2 0 0 0 0
35 70 1 0 0 0 0
38 39 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
4.2 InChl
InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+
4.3 InChlKey
OTEIUEJPHNOGBG-IHWFROFDSA-N
4.4 Canonical SMILES
C1CC2CC(CC1N2S(=O)(=O)CC3CCN(CC3)CCCC(F)(F)F)NC(=O)C4=C(C=C5C(=C4)CC(=O)N5)Cl
4.5 lsomeric SMILES
C1C[C@H]2CC(C[C@@H]1N2S(=O)(=O)CC3CCN(CC3)CCCC(F)(F)F)NC(=O)C4=C(C=C5C(=C4)CC(=O)N5)Cl
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
