3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 0 0 0 0 0 0999 V2000
4.0560 -0.7443 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -3.0446 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3516 2.3656 2.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -1.5830 2.8969 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.9699 1.6973 -3.2266 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.6192 -2.4567 1.4636 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 -0.1610 -2.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1363 3.5617 0.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1324 -1.4346 -0.7263 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 -1.5660 1.7960 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6919 0.7269 -2.4842 N 0 3 0 0 0 0 0 0 0 0 0 0
7.4820 0.7587 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0271 2.1890 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 0.6918 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5482 2.2557 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 -0.7473 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0316 3.6936 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0498 -0.4345 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7388 -1.5665 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9871 -1.8256 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 -0.4977 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 0.6301 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 -1.9655 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -2.6939 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 -0.5700 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.8249 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 -0.7009 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8743 1.5509 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6023 0.4922 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2369 1.6199 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 2.5836 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7691 0.2382 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9596 0.2209 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7261 2.7188 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5611 2.7182 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 1.1891 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 1.2434 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0224 1.7796 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8629 1.6991 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7179 -1.2368 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 -1.3008 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1214 3.7199 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7558 4.2718 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6000 4.1842 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5691 -2.2059 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 -3.4775 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 0.3166 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -3.7058 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 0.0822 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0976 0.4366 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 2.4538 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9894 3.0669 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 23 2 0 0 0 0
3 31 1 0 0 0 0
3 52 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 31 2 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 29 1 0 0 0 0
22 30 2 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
M CHG 4 4 -1 5 -1 10 1 11 1
4. 国际命名与标识
4.1 IUPAC Name
4-(4-hexoxycarbonylanilino)-3,5-dinitrobenzoic acid
4.2 InChl
InChI=1S/C20H21N3O8/c1-2-3-4-5-10-31-20(26)13-6-8-15(9-7-13)21-18-16(22(27)28)11-14(19(24)25)12-17(18)23(29)30/h6-9,11-12,21H,2-5,10H2,1H3,(H,24,25)
4.3 InChlKey
IEYJQEQLVBVCAQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCOC(=O)C1=CC=C(C=C1)NC2=C(C=C(C=C2[N+](=O)[O-])C(=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
