3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-1.7970 0.6905 1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0645 -0.6836 -1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 1.4590 2.4370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1026 3.4256 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 -0.8910 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 0.6599 0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2468 0.4063 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 1.6149 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -0.6466 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 -0.2036 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 -0.4046 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4282 0.8956 1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 3.0647 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 0.0500 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 -1.1643 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -1.3274 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7026 -1.0346 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 -2.3626 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -2.5258 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 -0.1028 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0624 4.0502 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 -3.0434 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0779 -1.1960 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 -0.7305 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0746 1.1593 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 1.3255 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 1.6237 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 -0.6677 -1.9517 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4914 -0.9358 2.3608 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2841 -1.4303 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 -2.7661 -2.0145 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7534 -3.0562 2.2681 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3623 0.2637 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5218 3.7991 -2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 5.0598 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1402 4.0251 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 -3.9766 0.0838 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.6689 -1.6917 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5360 -0.4601 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3915 -1.3454 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 24 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
13 21 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 23 2 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 24 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
M ISO 5 28 2 29 2 31 2 32 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
4,7-dihydroxy-3-[3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one
4.2 InChl
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/i2D,3D,4D,5D,6D
4.3 InChlKey
SKFYEJMLNMTTJA-VIQYUKPQSA-N
4.4 Canonical SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC(=O)C)C2=C(C3=C(C=C(C=C3)O)OC2=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
