3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 1 0 0 0 0 0999 V2000
-4.1349 -1.8366 -0.5006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -1.2213 -0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 -2.5617 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7909 0.0926 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1202 1.1433 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 1.0301 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 0.0815 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9264 -0.2274 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 -1.4366 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 2.1530 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3091 -0.3573 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 0.8911 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -0.7383 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5684 2.0231 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 0.7708 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 0.8810 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 -0.7484 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 0.0612 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 0.2650 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4766 2.1459 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 0.9723 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 3.1339 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 1.5355 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 -1.3685 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 2.8988 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 0.6971 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1164 1.5120 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -1.3843 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1367 0.0540 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
10 14 2 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 23 1 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-8-chloro-3-phenyl-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C15H11ClO2/c16-12-8-4-7-11-9-13(18-15(17)14(11)12)10-5-2-1-3-6-10/h1-8,13H,9H2/t13-/m0/s1
4.3 InChlKey
TXUGHBPYVSYTDQ-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1[C@H](OC(=O)C2=C1C=CC=C2Cl)C3=CC=CC=C3
4.5 lsomeric SMILES
-
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
