3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
0.1248 -1.4109 -1.9694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7977 -2.1906 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 1.3480 1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 0.5013 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 -0.0716 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -1.3880 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 0.9627 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 0.2173 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -1.7439 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 2.3332 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -0.8394 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8831 -1.1939 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8961 -2.4160 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 2.8119 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0645 -1.3954 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 3.0988 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7102 -0.2280 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 -2.4726 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 -2.7463 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 4.0818 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -1.7254 1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 4.3685 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0389 -0.5594 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 -2.4010 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 4.8601 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 -2.8038 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5034 -1.8471 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 0.4538 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0037 2.3957 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -1.4316 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3548 -2.1968 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 0.9660 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4028 0.8184 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0023 1.1477 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 0.2431 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -2.6876 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8575 2.2138 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 -0.8837 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 2.7362 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 0.7824 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 -3.2282 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7123 -3.2717 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 4.4642 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 -1.4597 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 4.9758 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -3.8115 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0662 -2.6586 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 5.8489 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 -3.1211 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7548 1.9729 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4779 3.0106 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 3.0223 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 27 1 0 0 0 0
2 49 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
15 38 1 0 0 0 0
16 22 2 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 26 2 0 0 0 0
18 41 1 0 0 0 0
19 24 2 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-[2-(dibenzylamino)acetyl]-2-hydroxybenzoate
4.2 InChl
InChI=1S/C24H23NO4/c1-29-24(28)21-14-20(12-13-22(21)26)23(27)17-25(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,26H,15-17H2,1H3
4.3 InChlKey
CTTFXICXGSXPRG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C=CC(=C1)C(=O)CN(CC2=CC=CC=C2)CC3=CC=CC=C3)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
