3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.3840 0.2334 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 0.4106 -0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6250 -4.2199 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2796 0.5675 0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3480 2.6157 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 3.2131 0.2449 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4317 2.1315 1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 -1.3363 0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1640 -2.7021 0.3071 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 2.2285 0.7422 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.5214 -0.6571 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8922 -1.8752 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -0.7447 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -3.1136 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 0.7101 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7119 -1.3461 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 -1.7828 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9577 0.6994 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 1.3883 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -0.6679 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -0.5543 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3008 -0.1374 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2279 1.4062 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 1.0667 -1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 1.2484 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5883 1.1478 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6096 0.0703 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9619 -3.2956 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6827 1.3250 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -2.4085 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 -2.6720 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7680 2.4537 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 -1.2445 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 -0.6025 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4473 1.7168 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6477 1.9349 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7801 1.5806 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6235 0.4800 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5479 -0.7329 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4177 -0.3844 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 23 2 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 25 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
24 25 2 0 0 0 0
24 35 1 0 0 0 0
26 27 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
M CHG 2 6 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
4.2 InChl
InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-
4.3 InChlKey
ARGIPZKQJGFSGQ-LCYFTJDESA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N2
4.5 lsomeric SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2
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
