3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-7.0934 0.1933 -0.0276 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 0.3795 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6523 0.9017 1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 1.9743 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5484 0.0467 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 0.0508 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3975 0.4312 -0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2600 -0.5249 0.0554 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1637 0.5153 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 0.1086 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4501 -0.0652 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 0.5467 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 0.3689 -1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 0.6227 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 0.3813 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 0.1093 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -0.1370 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -0.1029 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -1.3508 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 1.0098 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1329 -1.5424 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 -2.5588 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0515 -1.4857 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2734 0.8748 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8565 -0.3731 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -3.1115 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 2.7373 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 1.6122 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -0.9791 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 0.5732 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8794 0.2798 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -1.1620 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 1.6416 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 0.1567 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -0.1368 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.4480 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2552 1.7198 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 0.3267 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 -0.1073 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 1.4652 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 0.5925 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 -0.9725 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 -1.2315 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 0.1754 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4420 1.9889 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1814 -1.8522 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5825 -2.1047 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7523 -1.7281 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 -3.3487 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -2.3367 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5096 -2.4578 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -3.3840 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6100 -4.0109 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -2.3945 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6749 -1.4328 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8504 0.2743 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 3.5562 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5806 3.1626 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0287 2.1216 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 25 1 0 0 0 0
8 55 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
4.2 InChl
InChI=1S/C19H32N4O3S/c1-4-15-13-17(20)19(26-2)14-18(15)22-7-5-16(6-8-22)21-9-11-23(12-10-21)27(3,24)25/h13-14,16H,4-12,20H2,1-3H3
4.3 InChlKey
TUCFDPPRLPSXFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)N
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
