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
2.0987 -0.5332 -1.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 0.7916 1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1587 -1.4316 -2.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7546 -3.4735 -0.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -0.7179 -0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0443 -0.3571 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -1.6801 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2890 0.5272 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 0.3173 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1464 0.6040 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7451 -0.8203 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -3.1097 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 1.1628 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 1.0326 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.1675 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9006 1.2982 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 2.3039 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5223 2.1735 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4454 -4.0898 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 0.3986 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 2.8093 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 1.5382 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8903 1.0886 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7324 -1.2522 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7683 -1.7504 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2185 -1.3555 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3270 0.7801 -2.3570 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4601 0.5682 1.9618 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4669 1.6565 2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 2.7991 -2.2776 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.8594 2.5672 2.0116 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -4.1838 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -5.0690 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -3.7444 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 0.0466 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5152 3.6978 -0.0967 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8368 2.0741 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5001 1.6839 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9486 1.2761 -0.0657 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-[(1S)-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/t15-/m0/s1/i2D,3D,4D,7D,8D
4.3 InChlKey
PJVWKTKQMONHTI-BXGYBMFISA-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@H](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
