3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-4.0925 -0.8684 -1.3009 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 1.1795 -0.6140 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 -0.4614 0.7998 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2080 3.5309 -0.2744 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.2409 -3.3681 1.0645 O 0 5 0 0 0 0 0 0 0 0 0 0
1.6776 2.5552 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -2.2721 1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 0.1477 0.7840 N 0 0 3 0 0 0 0 0 0 0 0 0
0.4472 2.5134 0.0507 N 0 3 0 0 0 0 0 0 0 0 0 0
0.4242 -2.3089 0.9865 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8122 -0.0722 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 -0.4031 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 0.1029 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 0.4086 2.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1170 -0.6908 -2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2305 1.2664 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2418 -1.1054 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 0.8706 2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 0.0148 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6004 1.2225 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6115 -1.1491 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 -1.0809 -3.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7559 -0.0319 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4363 0.8128 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4808 -0.9010 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 0.4260 -1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -1.2914 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 1.1866 2.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.4833 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 -1.5036 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7366 0.1946 -2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 0.0936 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9041 1.7753 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0798 1.1181 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 2.1179 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 -2.0749 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7384 -0.2786 -4.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 -1.2782 -4.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -1.9855 -3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 22 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
M CHG 4 4 -1 5 -1 9 1 10 1
4. 国际命名与标识
4.1 IUPAC Name
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
4.2 InChl
InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
4.3 InChlKey
SMDHCQAYESWHAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[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
