3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-7.6645 0.4161 -0.1974 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3563 -0.1300 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1634 1.7837 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9391 -0.4282 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 2.5463 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4590 -0.8350 -0.3577 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3752 -1.6970 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -0.8637 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7327 -1.5623 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 0.2811 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 -0.5664 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 0.5128 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1856 -2.8100 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7719 -2.3260 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4679 -0.2064 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -0.6228 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 1.5670 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7598 0.5245 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 0.4402 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 1.5269 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9783 -0.1432 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 1.8679 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1725 0.5325 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3048 -0.4028 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 2.5434 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 1.8760 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8567 -0.7890 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8326 -1.8312 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1740 -1.4599 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0835 0.2553 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 -0.1007 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6928 -1.5324 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -2.4522 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 -1.8378 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 1.1734 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.1133 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0084 -3.5341 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 -3.3773 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -2.4134 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -1.6205 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0444 -2.9880 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -2.9764 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6499 -0.9560 -1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 0.4951 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 -1.4783 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 2.4006 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9502 2.3497 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -1.1834 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 2.3978 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3916 -0.4552 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8870 -1.4100 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0355 0.1754 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 3.5897 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 -1.3872 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -2.4877 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 -2.4652 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8940 -0.7211 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0221 -2.1782 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6234 -1.9870 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7645 1.0453 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 0.7072 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5561 -0.2165 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0969 3.4620 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
5 26 1 0 0 0 0
5 63 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
4.2 InChl
InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3
4.3 InChlKey
ISQAPFMBJFZOLG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC1=C(C=CC(=C1)CCC(C)(C)N2CC3=C(C2)C=C(C=C3)S(=O)(=O)C)O
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
