3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
2.9219 1.3594 -1.0834 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 1.1445 1.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 3.4432 -0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -5.4831 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -5.7945 -1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7299 -3.1917 0.9980 O 0 5 0 0 0 0 0 0 0 0 0 0
8.1622 -1.5353 0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 2.1985 -0.1269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 0.4910 -0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0020 -1.9979 0.7239 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.7448 2.8064 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4756 3.1611 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0860 1.3958 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7262 3.7842 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 4.4938 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2371 -0.8773 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4384 5.1169 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 5.4717 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8369 2.3874 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.0901 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0562 -1.6254 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -1.4968 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -3.6128 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 0.5330 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3297 -2.9931 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9653 -2.8646 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 -0.7980 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2239 1.0255 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 -1.1440 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 -1.6364 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2429 0.1871 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 -5.0389 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 3.5214 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2338 4.8535 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 1.2433 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 0.8692 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 5.8782 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 6.5099 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 0.6830 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1111 0.4022 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -1.1553 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 -0.9868 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1820 -3.5583 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 -3.3078 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 -1.2250 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 2.0617 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4151 -2.6691 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2416 0.6052 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 -6.4457 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 19 2 0 0 0 0
4 32 1 0 0 0 0
4 49 1 0 0 0 0
5 32 2 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 30 1 0 0 0 0
27 45 1 0 0 0 0
28 31 2 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
M CHG 2 6 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-[[2-(4-nitrophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C22H17N3O7/c26-20(13-32-17-11-9-16(10-12-17)25(30)31)24-19-4-2-1-3-18(19)21(27)23-15-7-5-14(6-8-15)22(28)29/h1-12H,13H2,(H,23,27)(H,24,26)(H,28,29)
4.3 InChlKey
ALILAWFAPCZQHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)NC(=O)COC3=CC=C(C=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
