3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
2.9533 3.1672 0.5629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 2.7562 -0.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0693 -2.1328 0.0189 O 0 5 0 0 0 0 0 0 0 0 0 0
6.5083 0.0222 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1841 0.1639 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 -0.9350 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.2230 -0.2570 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8243 -0.8682 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3287 -1.3181 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7000 -0.6911 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 -0.0910 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4970 0.9489 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0155 -1.4184 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3099 -0.4050 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3292 -0.4110 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8639 0.6709 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3067 -0.6516 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3825 -1.6962 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 0.1746 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 0.1687 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2226 0.4615 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 2.3412 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 0.3862 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3327 0.4027 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7186 -1.5124 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.4894 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 -1.9744 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 -1.9691 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 1.1297 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3347 -2.2653 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -0.6229 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 -0.6337 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5810 1.4880 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 -2.7385 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0650 0.4031 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0991 0.3926 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2103 0.9131 0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 4.1020 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 38 1 0 0 0 0
2 22 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
5-nitro-2-(3-phenylpropylamino)benzoic acid
4.2 InChl
InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
4.3 InChlKey
WBSMIPAMAXNXFS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=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
