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
-1.9919 0.5118 1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 -0.7327 -1.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1137 1.4193 2.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7888 3.4381 0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6736 -0.0112 1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 0.7206 0.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1447 0.3676 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 1.6963 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -0.5306 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -0.2902 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -0.5903 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 0.8118 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 3.1172 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6205 -0.1788 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 -1.0209 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7438 -1.1878 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 -1.2739 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9879 -0.4250 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -2.1685 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5367 -2.3355 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 4.1228 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -2.8258 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -1.5293 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6555 -1.1052 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 1.2435 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 1.3755 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 1.7783 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -0.5410 -1.8617 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3430 -0.8171 2.4307 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -1.6407 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1911 -2.5507 -1.8361 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7482 -2.8476 2.4276 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3666 3.8346 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4664 5.1118 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 4.1698 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 -3.7195 0.2976 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4736 -2.0637 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7195 -1.3125 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4002 -0.5517 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -0.2730 1.5353 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 18 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 18 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 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 24 2 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 22 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
M ISO 5 28 2 29 2 31 2 32 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
4,8-dihydroxy-3-[3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one
4.2 InChl
InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3/i2D,3D,4D,6D,7D
4.3 InChlKey
BHBOXPNWDGYJNB-QRKCWBMQSA-N
4.4 Canonical SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C(=CC=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(=CC=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
