3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
6.4203 -0.1802 -0.8202 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 -1.3328 0.7994 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 -0.2628 2.6668 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -0.8488 -2.2847 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7629 -0.1877 -2.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 -2.3178 -0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -1.4870 2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 4.2201 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 0.2249 0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1657 0.7622 -0.9573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0093 1.2228 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 2.2204 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 -0.1587 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 -0.1309 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5020 2.6319 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 3.1153 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 -0.3494 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 -1.0095 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6175 -0.3580 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7676 -0.6887 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 -0.7075 1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0294 -0.4767 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5785 -1.2862 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5414 -0.8684 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 -0.2202 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -1.0297 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7882 -0.4967 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2542 0.8108 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 1.3063 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 0.9040 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 2.6069 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 2.3091 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 0.2877 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0300 -1.1530 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1443 3.3041 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 2.6738 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5610 -0.8600 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -0.2608 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 -1.7514 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5894 -1.1380 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0328 0.1936 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 -1.2611 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 20 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 26 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a,7,9,10-tetrahydro-6H-benzo[c]chromen-8-one
4.2 InChl
InChI=1S/C19H15ClF2O4S/c20-12-1-3-14(4-2-12)27(24,25)19-8-7-13(23)9-11(19)10-26-18-16(22)6-5-15(21)17(18)19/h1-6,11H,7-10H2/t11-,19+/m1/s1
4.3 InChlKey
WTCGMGACKXOKHB-WYRIXSBYSA-N
4.4 Canonical SMILES
C1CC2(C(CC1=O)COC3=C(C=CC(=C32)F)F)S(=O)(=O)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
C1C[C@@]2([C@H](CC1=O)COC3=C(C=CC(=C32)F)F)S(=O)(=O)C4=CC=C(C=C4)Cl
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
