3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-2.0221 -1.1068 -1.3754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 0.8280 1.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 -2.3178 -1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4622 -1.2153 0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6690 -1.9060 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 -0.7789 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 -0.0538 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5943 0.1460 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7133 -3.0719 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 0.5014 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 -1.4663 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 1.0207 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 -0.0604 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 -0.1385 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6951 1.4568 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 2.0885 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5505 1.0074 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 0.1418 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1500 2.0818 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 1.7502 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6828 1.0932 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 -1.9543 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6011 -1.2136 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 -2.3408 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -3.7831 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -3.6090 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 -2.7365 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 1.0578 -1.4363 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0452 -0.8796 1.0444 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2202 1.9895 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5714 2.9211 -1.7786 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5419 1.0007 0.6601 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5035 -0.3727 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 2.9117 -0.7510 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5627 2.4933 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 0.6271 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 1.3236 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 22 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 37 1 0 0 0 0
M ISO 5 28 2 29 2 31 2 32 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-3-[1-(2,3,4,5,6-pentadeuteriophenyl)propyl]chromen-2-one
4.2 InChl
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3/i3D,4D,5D,8D,9D
4.3 InChlKey
DQDAYGNAKTZFIW-YQYLVRRTSA-N
4.4 Canonical SMILES
CCC(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)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
