3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.5655 -0.9718 -0.0157 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2392 2.4502 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2164 -0.7139 -0.0204 O 0 5 0 0 0 0 0 0 0 0 0 0
6.6952 1.4182 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 -2.6060 -1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0697 0.2559 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3655 0.2079 -0.0021 N 0 3 0 0 0 0 0 0 0 0 0 0
-3.6391 -2.6229 1.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 0.5645 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2797 -0.7851 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 0.7128 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 1.4152 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 0.8846 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2465 -1.8096 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9858 -0.1293 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 0.4507 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 1.2129 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5986 -1.4615 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -0.6373 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 1.7496 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 -0.4211 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 1.9657 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2099 0.8804 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8393 -2.0099 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 2.4974 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3040 1.9351 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9521 -2.8551 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -2.2710 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -0.7165 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3526 2.6436 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4014 -1.2583 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 2.9785 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2828 1.0488 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -2.1470 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 -3.5746 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 24 2 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
7 15 1 0 0 0 0
8 24 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 18 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
4.2 InChl
InChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)
4.3 InChlKey
BTTXJIMSRRTAQM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)N)NC(=O)C2=CC3=C(S2)C=CC(=C3)[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
