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
5.5038 -1.8099 0.5925 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 -2.5408 -0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 -2.3691 1.9066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -2.2616 -2.5642 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0711 -0.1026 -2.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1131 1.6455 -0.5332 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.4566 -0.1556 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 -0.8001 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1659 -0.3109 0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 -1.1977 -2.0832 N 0 3 0 0 0 0 0 0 0 0 0 0
6.1541 -0.2312 0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.6858 0.6414 0.0865 N 0 3 0 0 0 0 0 0 0 0 0 0
3.8085 1.8711 -0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.4350 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2425 -1.7794 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 0.7968 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6454 -1.6728 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0399 -1.0383 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5389 -0.0739 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -1.2342 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 -1.0797 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7853 -1.5130 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -1.4716 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 1.0357 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4152 -0.9466 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0508 -1.3171 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 1.2728 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7892 -0.7095 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2871 0.4002 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8890 0.6155 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1244 1.8591 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7859 2.9096 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 4.0456 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 2.9919 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 4.0955 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 1.2671 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 0.3097 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 -2.8003 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3401 -1.5946 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 1.6860 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0271 1.0583 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 -1.9747 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2922 -2.3795 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -0.9330 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 -1.6280 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3829 1.7260 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 -1.8112 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5277 -1.3384 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7634 2.1452 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4418 -1.4085 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5431 0.2135 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 0.9030 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3750 0.0673 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8442 2.8607 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 4.8902 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 2.9792 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 4.9703 0.5717 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 11 1 0 0 0 0
1 22 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
6 12 1 0 0 0 0
7 12 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 30 1 0 0 0 0
11 51 1 0 0 0 0
12 29 1 0 0 0 0
13 31 1 0 0 0 0
13 34 2 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 26 1 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
M CHG 4 4 -1 6 -1 10 1 12 1
4. 国际命名与标识
4.1 IUPAC Name
3-nitro-4-[4-(4-nitrophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C22H22N6O6S/c29-27(30)19-6-4-18(5-7-19)25-11-13-26(14-12-25)21-9-8-20(15-22(21)28(31)32)35(33,34)24-16-17-3-1-2-10-23-17/h1-10,15,24H,11-14,16H2
4.3 InChlKey
OPKZZQWLEPMJKK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=C(C=C(C=C3)S(=O)(=O)NCC4=CC=CC=N4)[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
