3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
2.6582 -1.4497 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -3.8794 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9961 -1.2512 2.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 2.7989 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 1.3372 1.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -1.7067 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -3.2006 -0.3210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0827 -2.6446 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9188 -2.1230 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 -0.1403 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8306 -1.0780 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7370 -0.1561 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 0.7585 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 1.1795 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 0.2788 -1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 -0.6860 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4391 2.0890 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 0.3207 2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 1.6093 -1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2852 2.0207 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 2.5146 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7665 0.1552 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4611 1.5086 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1942 1.7445 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -3.9314 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5104 -3.4613 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6090 -2.1551 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2702 -1.4476 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 -2.5925 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.5232 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1968 -4.5758 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 -0.3968 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1399 -1.7387 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 2.8071 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 -0.0483 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 1.1410 2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 -0.4746 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 1.9396 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 3.0821 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8861 3.5503 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 -0.2433 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 2.1639 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0930 3.1697 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 31 1 0 0 0 0
3 11 2 0 0 0 0
4 24 1 0 0 0 0
4 43 1 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 20 2 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 22 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]carbamoyl]benzoic acid
4.2 InChl
InChI=1S/C18H19NO5/c1-12-6-2-5-9-16(12)24-11-13(20)10-19-17(21)14-7-3-4-8-15(14)18(22)23/h2-9,13,20H,10-11H2,1H3,(H,19,21)(H,22,23)/t13-/m1/s1
4.3 InChlKey
PRGIEBLSBPFZBD-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1OC[C@@H](CNC(=O)C2=CC=CC=C2C(=O)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
