3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.2306 0.2602 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1107 -2.9699 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1093 1.6191 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4352 -0.3139 0.0035 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5661 -2.3298 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3948 0.0144 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4894 -0.6762 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3388 0.8525 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4423 -1.0811 0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2521 -1.4091 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
1.2520 1.1566 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 0.5854 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7143 -1.8128 -0.0002 C 1 0 0 0 0 0 0 0 0 0 0 0
-0.9204 0.9827 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7091 0.4630 0.0008 C 1 0 0 0 0 0 0 0 0 0 0 0
0.7657 2.4434 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 2.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 1.4186 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7389 -0.8000 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 0.2713 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1384 -0.5190 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9762 0.8665 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0197 -1.3523 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 -1.7661 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 -1.7656 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5030 -0.6745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 3.3582 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3658 3.1359 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6010 2.5013 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -1.4815 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -0.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8247 1.5459 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -2.4357 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 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 8 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 20 2 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
18 29 1 0 0 0 0
19 23 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
M CHG 2 4 -1 9 1
M ISO 3 10 13 13 13 15 13
4. 国际命名与标识
4.1 IUPAC Name
1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-(2,4,5-13C3)1,3-diazolidine-2,4-dione
4.2 InChl
InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+/i8+1,13+1,14+1
4.3 InChlKey
OZOMQRBLCMDCEG-VFVCCWAMSA-N
4.4 Canonical SMILES
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
4.5 lsomeric SMILES
[13CH2]1[13C](=O)N[13C](=O)N1/N=C/C2=CC=C(O2)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
