3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
4.9515 -4.3196 0.1067 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 0.0157 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4030 -2.9256 -0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9938 -1.4645 0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 2.2846 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 1.7003 -0.8145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 -1.0674 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 3.4289 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 2.5283 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 3.0318 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7618 0.8426 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 -1.9520 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9922 -0.4809 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 2.8079 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 1.4057 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 1.9651 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5917 0.5629 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -1.8134 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 1.4329 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6905 0.0077 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0384 -0.3210 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -1.0019 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4282 -1.6592 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 -2.3401 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4700 -2.6688 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 3.4478 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 4.4606 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 3.0587 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 3.7422 -1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -2.8864 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 -2.2282 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 -1.4866 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2354 -1.2611 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7742 0.2829 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 -0.0413 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 3.6810 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 1.1794 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7388 2.2097 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 -0.2934 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 0.9558 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8002 0.4511 0.1509 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6705 -0.7908 -0.2361 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2328 -3.3889 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4822 -1.9006 0.2466 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3642 -3.1166 -0.1674 H 1 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
M ISO 4 41 2 42 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[2-[(4-chloro-2,3,5,6-tetradeuteriobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
4.2 InChl
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)/i5D,6D,7D,8D
4.3 InChlKey
IIBYAHWJQTYFKB-KDWZCNHSSA-N
4.4 Canonical SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)NCCC2=CC=C(C=C2)OC(C)(C)C(=O)O)[2H])[2H])Cl)[2H]
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
