3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-2.0921 0.5091 1.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 -0.7315 -1.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1589 1.4167 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6109 3.4381 0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4234 0.7210 0.2668 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0391 0.3678 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7170 1.6966 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2873 -0.5300 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 -0.2903 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1373 -0.5912 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7415 0.8100 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 3.1174 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7296 -1.0204 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6364 -1.1870 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -0.1810 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8889 -1.2744 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -2.1679 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 -2.3346 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 4.1232 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1432 -0.4280 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8702 -2.8250 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2489 -1.5307 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8751 -1.1080 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 1.2441 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 1.3756 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 1.7789 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -0.5406 -1.9561 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2971 -0.8162 2.3574 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4481 -1.6401 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -2.5502 -2.0197 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6994 -2.8465 2.2637 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9951 3.8346 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 5.1120 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 4.1710 -1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6266 -0.0967 1.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4864 -3.7186 0.0785 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8183 -2.0649 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -0.5517 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9306 -1.3096 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 11 2 0 0 0 0
4 12 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
5 24 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
12 19 1 0 0 0 0
13 17 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
16 22 1 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 23 2 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
M ISO 5 27 2 28 2 30 2 31 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one
4.2 InChl
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/i2D,3D,4D,7D,8D
4.3 InChlKey
PJVWKTKQMONHTI-ATTUOBAHSA-N
4.4 Canonical SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O)[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
