3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.0004 -2.6681 0.6139 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0130 1.7339 0.7391 O 0 5 0 0 0 0 0 0 0 0 0 0
8.2228 0.7723 -1.2203 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.2051 0.8062 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9950 1.7709 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 1.3642 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5577 1.0216 -0.1882 N 0 3 0 0 0 0 0 0 0 0 0 0
7.5576 1.0232 -0.1864 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1958 0.6191 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1960 0.6195 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2645 -0.7361 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 -0.7359 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 -1.4990 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4199 -1.2901 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 -1.2891 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7544 -0.6907 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -0.6894 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 0.0981 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 -0.9605 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 -0.9234 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 0.1381 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 0.6675 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 -0.3910 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7430 -0.3540 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5117 0.7077 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2698 0.4416 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2697 0.4432 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2233 0.5056 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 1.2394 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 0.5056 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.2406 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.2697 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4387 -2.2677 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 -2.2677 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 0.2817 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -1.6086 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0778 -1.5414 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 0.3517 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9100 1.2817 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -0.6192 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2893 -0.5515 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8745 1.3526 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 27 2 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
M CHG 4 2 -1 3 -1 7 1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
4.2 InChl
InChI=1S/C19H15N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-10,20H,11-12H2/b15-9+,16-10+
4.3 InChlKey
YUYPWAMLWZVHAE-KAVGSWPWSA-N
4.4 Canonical SMILES
C1C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])CN1
4.5 lsomeric SMILES
C\1NC/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C1=C/C3=CC=C(C=C3)[N+](=O)[O-]
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
