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
-6.4963 1.3517 -0.2994 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.0899 1.6775 0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2965 0.9054 -1.4185 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6553 2.8627 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4265 1.5583 -1.3295 O 0 5 0 0 0 0 0 0 0 0 0 0
6.6522 1.5250 0.8539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 -1.0237 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 -1.0573 0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 0.2290 -0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9900 1.2916 -0.1849 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.7734 -2.1620 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -1.9058 1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8629 -2.4260 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1218 -0.7970 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -1.3162 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4810 -0.7308 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 -1.2829 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3782 0.4802 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3995 -0.0829 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1862 -0.4797 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3235 -1.2771 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3062 0.9101 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 2.7470 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2237 -2.7679 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5806 -0.6847 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 1.5024 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7006 0.7051 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 -3.3442 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4379 3.5922 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 -3.0646 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3525 -2.8332 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4749 -1.7465 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -2.6463 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 -3.3515 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3736 0.1781 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7764 -0.7621 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8410 -1.6163 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 -0.3931 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8823 -0.4475 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 -1.5989 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 -2.1787 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 -1.4285 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 1.3744 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0091 0.6322 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -0.3279 -2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7748 0.7752 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 1.4796 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2334 3.5814 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 3.0211 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 2.5406 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2899 -3.1227 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 -3.1838 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4675 -1.3071 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 -2.9663 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 -4.4352 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -3.0983 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6990 4.6558 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 3.3946 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 3.4259 -0.6334 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 9 1 0 0 0 0
1 23 1 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
4.2 InChl
InChI=1S/C19H30N4O5S/c1-4-15-13-18(23(24)25)19(28-2)14-17(15)21-7-5-16(6-8-21)20-9-11-22(12-10-20)29(3,26)27/h13-14,16H,4-12H2,1-3H3
4.3 InChlKey
RKNMTVANTXSCHA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)S(=O)(=O)C)OC)[N+](=O)[O-]
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
