3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-6.4523 -0.0203 -0.8293 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 1.3872 0.7033 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0552 0.5656 2.6420 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 0.7553 -2.3294 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7473 0.0496 -2.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -4.4474 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0121 2.3174 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 1.6482 2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 -0.1746 0.4219 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1757 -0.8209 -0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0033 -1.0942 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -2.2936 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 -2.5223 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 -3.1375 0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7848 0.2355 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3236 -0.0142 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 0.3296 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 0.9925 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5711 0.5561 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7323 0.6894 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9111 0.9267 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0737 0.5090 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6372 1.1629 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.9887 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3894 0.1958 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9530 0.8496 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8290 0.3661 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -0.8877 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -1.1680 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 -0.7163 2.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -2.3689 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 -2.7344 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -2.5493 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -3.1307 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -3.2304 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -0.5083 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 1.0014 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0731 -4.8248 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 1.1740 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 0.3769 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0039 1.5830 -1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5351 1.2746 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0617 -0.1782 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2851 0.9974 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 7 2 0 0 0 0
2 8 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 16 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 36 1 0 0 0 0
16 37 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 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aR,8S,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-ol
4.2 InChl
InChI=1S/C19H17ClF2O4S/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/h1-6,11,13,23H,7-10H2/t11-,13+,19+/m1/s1
4.3 InChlKey
WTXUIYHQKGABGR-AGMRTUQYSA-N
4.4 Canonical SMILES
C1CC2(C(CC1O)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](C[C@H]1O)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
