3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
5.8224 -0.6991 -3.8923 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4340 -2.1491 0.2599 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 3.9758 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 -4.4864 0.3646 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.5895 -3.5057 -1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 2.8809 0.5693 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 0.3614 1.5098 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5672 2.0230 -1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 -3.7382 -0.0599 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4764 2.2764 1.7020 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3909 3.1365 2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5224 1.8059 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3193 3.8414 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1710 1.1359 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 3.0291 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2795 1.0380 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 -0.9855 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 0.6040 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 -1.8742 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 2.0092 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 1.2580 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -2.5392 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3045 0.6007 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 0.2049 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 -0.1982 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 -0.9615 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 -3.2843 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -3.1602 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8940 0.1988 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 -0.1970 -2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0944 -0.2001 -2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 -2.4014 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 2.9473 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 3.8392 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9758 2.5054 3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 1.6531 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0520 0.8923 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2766 4.1256 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 4.7335 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3899 0.5101 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 1.5198 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 0.8755 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 2.1237 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5131 -0.9538 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 -1.4793 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9111 1.2515 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8033 3.0388 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 1.5335 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2710 1.7513 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 1.2968 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -2.4951 3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -0.6886 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7946 -0.2475 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 0.9107 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 0.2291 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 -0.9526 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 -0.4672 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 -3.8774 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9777 0.2012 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 -0.4984 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3836 -2.9334 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 -2.4424 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9766 -2.9309 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
5 9 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 46 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 29 1 0 0 0 0
23 54 1 0 0 0 0
24 30 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 32 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
M CHG 2 4 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide
4.2 InChl
InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
4.3 InChlKey
PPUYOYQTTWJTIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCNC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[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
