3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
0.0808 -2.9387 -1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 2.7162 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2094 -0.0107 1.2948 O 0 5 0 0 0 0 0 0 0 0 0 0
8.0508 1.4922 -0.4295 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.9461 1.4058 -0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2799 0.2074 1.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 0.7890 0.5610 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5227 0.4724 0.3623 N 0 3 0 0 0 0 0 0 0 0 0 0
7.6144 0.6131 0.3523 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1691 -0.0060 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 0.0819 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 -1.1729 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 -1.1332 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 -1.8564 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 -1.6246 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4819 -1.5915 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 2.0791 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6938 -1.0800 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 -1.0187 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4607 -1.6070 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -0.0466 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -0.0484 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5577 -1.4608 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 2.7274 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -1.0908 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5696 0.4961 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 0.4679 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8217 -0.9179 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2262 -0.0533 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3277 0.0605 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 4.0486 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 0.6097 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -0.3682 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 -0.2182 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1170 0.7601 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -2.4670 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5013 -2.4625 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 -2.4154 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 0.3013 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5721 0.3649 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -2.2227 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 2.1470 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3149 -1.5214 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 1.2567 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 1.2761 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3840 -1.2814 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 4.5540 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 4.6705 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 32 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 14 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 27 2 0 0 0 0
22 40 1 0 0 0 0
23 28 2 0 0 0 0
23 41 1 0 0 0 0
24 31 2 0 0 0 0
24 42 1 0 0 0 0
25 29 2 0 0 0 0
25 43 1 0 0 0 0
26 30 2 0 0 0 0
26 44 1 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
M CHG 4 3 -1 4 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
4.2 InChl
InChI=1S/C22H17N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h2-12H,1,13-14H2/b17-11+,18-12+
4.3 InChlKey
GFARQYQBWJLZMW-JYFOCSDGSA-N
4.4 Canonical SMILES
C=CC(=O)N1CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])C1
4.5 lsomeric SMILES
C=CC(=O)N1C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C1
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
