3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
7.7559 2.2144 -1.0870 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 3.2672 0.0120 F 0 0 0 0 0 0 0 0 0 0 0 0
8.2237 3.2258 0.7863 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 0.4548 -2.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9287 -1.0230 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 2.4376 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9779 0.4258 0.2297 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 -1.6918 -0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 -0.6118 -1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4218 2.7165 0.4795 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -1.3518 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 -2.1558 -0.7650 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0849 -1.8514 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5697 0.1418 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0938 -0.9863 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 0.9411 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 -3.6575 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -1.1635 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 -1.7410 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9823 1.2316 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -1.2245 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 -0.8643 -0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 -0.9920 -2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2842 2.4931 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -2.1987 1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 -1.1605 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 -0.2898 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -2.1254 2.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -1.6147 2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4212 -0.1329 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 0.6242 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3286 0.2007 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 1.9969 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0231 1.0270 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5604 2.2514 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2147 3.1709 2.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4120 -1.9840 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 -1.4548 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -1.9923 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3326 -1.8482 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -2.8810 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 0.5465 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 0.2960 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9479 -1.1072 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0985 -1.3574 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 1.9803 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 0.9067 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 -3.8991 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6946 -4.0603 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 -4.2065 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6800 1.4694 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9275 0.6787 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6496 -0.2161 -2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -1.9273 -3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 -0.7121 -3.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -2.6147 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -0.7432 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3799 -2.4743 3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -1.5623 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3018 -1.3038 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2062 0.4781 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 -1.0178 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9199 0.6382 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0995 3.6483 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5160 4.1024 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 3.4157 2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1099 2.7237 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6105 -1.7062 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3383 -2.1394 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9165 -2.9355 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 27 2 0 0 0 0
5 32 1 0 0 0 0
5 37 1 0 0 0 0
6 33 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
9 60 1 0 0 0 0
10 33 1 0 0 0 0
10 35 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
28 29 2 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
4.2 InChl
InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35)/t17-/m1/s1
4.3 InChlKey
HPODOLXTMDHLLC-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)C(C)C4CCN(CC4)CC(F)(F)F)C)OC
4.5 lsomeric SMILES
CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)[C@H](C)C4CCN(CC4)CC(F)(F)F)C)OC
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
