3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
-1.4857 3.2199 0.4449 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.5810 -0.1984 0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -2.5219 -0.6548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -2.0745 -0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3855 -2.4273 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -0.9637 2.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6255 -2.2962 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 -1.0525 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 1.8350 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 0.9725 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0425 0.9841 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1896 -0.3795 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0622 -1.1866 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 -0.6289 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 1.5372 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 -1.7443 0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5416 -0.9686 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6623 1.7270 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -1.1482 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 0.7307 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 -1.4451 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 0.2998 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 -1.7069 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 0.6093 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 1.2923 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5235 1.9471 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 2.6301 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 2.9575 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5746 2.1916 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 2.7008 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 0.6285 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -2.7984 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 2.6198 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 1.0838 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0289 2.0281 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -1.7312 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1802 -1.2382 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 1.1941 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -0.2701 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 -0.1661 0.3330 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3130 1.0496 -1.7961 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -2.8217 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 2.2023 0.7306 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8925 3.4167 -1.3942 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9481 3.9991 -0.1329 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4931 -0.9642 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 17 2 0 0 0 0
5 21 2 0 0 0 0
6 23 1 0 0 0 0
6 46 1 0 0 0 0
7 23 2 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 18 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 20 2 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
M ISO 5 40 2 41 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
4.2 InChl
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1/i2D,3D,4D,5D,6D
4.3 InChlKey
RWQKHEORZBHNRI-CZHKJLSSSA-N
4.4 Canonical SMILES
CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[C@@H](C(=O)O)NC(=O)C2=CC(=C3C[C@H](OC(=O)C3=C2O)C)Cl)[2H])[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
