3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
6.0149 3.7869 -0.3300 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 -2.1497 2.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0627 1.0584 -0.2516 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1873 -1.3247 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 -3.0236 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3190 3.6326 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 2.9069 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2379 2.6259 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1654 1.9640 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0435 1.6888 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 -0.1634 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -1.2626 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -0.2813 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0619 -2.5977 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3497 -3.8990 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 -2.4797 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6786 -1.4984 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 0.1493 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -1.1208 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 0.7417 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -4.0526 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9761 -0.2038 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5806 0.7871 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2208 -2.1436 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1378 1.9955 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0644 0.0429 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 1.2708 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2276 2.2563 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6822 1.2936 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2152 4.2525 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4529 4.3044 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 3.6355 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2880 2.3312 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 2.0361 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1631 3.1544 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 2.5496 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 1.4004 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0776 0.9483 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 2.2487 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6014 -1.1949 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 0.5577 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 -4.7284 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 -4.0095 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4194 -3.3290 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -1.5752 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 -5.0101 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -4.0599 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 1.6476 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 0.1006 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3063 -2.1748 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 -2.9582 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7857 2.7501 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.7061 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 1.9862 0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 1.7641 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 0.4371 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5299 1.5029 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 24 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
4 50 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
5 51 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 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 12 2 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
13 17 2 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 28 2 0 0 0 0
25 52 1 0 0 0 0
26 29 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
4.3 InChlKey
AHFZDNYNXFMRFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4
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
