3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
0.4354 -2.6879 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 3.2871 0.9400 O 0 5 0 0 0 0 0 0 0 0 0 0
5.2777 -2.2138 -1.0941 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5061 3.5754 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1664 -0.2072 -1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 -1.2274 1.3678 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 2.8356 0.5397 N 0 3 0 0 0 0 0 0 0 0 0 0
5.1934 -0.9816 -0.8726 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.7929 -1.6449 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -0.1865 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5907 -1.9976 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4658 0.1377 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6752 -0.7453 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 -1.6422 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 0.5849 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7327 -0.0172 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8633 -1.2888 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 0.6023 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6285 1.4443 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 -0.4470 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4106 0.8847 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8517 0.2825 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 0.9196 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6904 0.7334 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 -1.8633 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -2.3092 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 0.0456 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 0.4896 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 -1.8081 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 -3.0634 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2695 -0.3874 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 0.7037 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8686 -0.3697 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9370 -2.3568 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 1.0207 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 1.2351 -3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8485 0.1642 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6954 1.5760 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5618 0.9664 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 11 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 22 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 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
3,5-dinitro-N-(3-phenylpropyl)benzamide
4.2 InChl
InChI=1S/C16H15N3O5/c20-16(17-8-4-7-12-5-2-1-3-6-12)13-9-14(18(21)22)11-15(10-13)19(23)24/h1-3,5-6,9-11H,4,7-8H2,(H,17,20)
4.3 InChlKey
GYTRMBCZLVNPRK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCNC(=O)C2=CC(=CC(=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
