3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-6.6534 1.0790 -0.2699 O 0 5 0 0 0 0 0 0 0 0 0 0
6.6610 1.0791 0.2288 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.6400 -1.1162 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6477 -1.1160 0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0453 -0.0146 -0.1737 N 0 3 0 0 0 0 0 0 0 0 0 0
6.0517 -0.0144 0.1422 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.4092 0.0250 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 0.0247 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9014 0.0141 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 0.0139 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 1.2173 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 1.2171 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 -1.1986 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5644 -1.1988 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9598 1.2076 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9616 1.2075 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 -1.2082 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 -1.2083 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -0.0051 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 -0.0051 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -0.8429 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 0.9007 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -0.8414 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 0.8983 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0574 2.1664 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0578 2.1683 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0303 -2.1402 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -2.1428 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 2.1641 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4728 2.1641 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -2.1717 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 -2.1717 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 19 2 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 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
M CHG 4 1 -1 2 -1 5 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-nitro-4-[2-(4-nitrophenyl)ethyl]benzene
4.2 InChl
InChI=1S/C14H12N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h3-10H,1-2H2
4.3 InChlKey
BSNKHEKTRWNNAC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CC=C(C=C2)[N+](=O)[O-])[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
