3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
3.6869 -1.4757 -0.2143 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 0.9386 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 -2.4386 -1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 -0.9361 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 -0.2077 -0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4061 -1.4317 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2283 0.1016 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 1.8385 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8119 0.5508 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1854 1.3822 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 0.8496 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2277 0.6714 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7459 1.2691 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9026 1.0908 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -2.1771 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 -1.9289 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 3.2534 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 0.8494 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 -2.1997 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4820 -1.6464 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7005 0.5979 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7948 0.4514 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 1.8812 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 0.7649 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7933 0.4474 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1847 1.4958 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 1.1814 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -2.1185 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0948 -1.7906 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0094 -3.2400 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0893 -2.9817 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 -1.8634 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -1.3638 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4852 3.5816 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 3.3178 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 3.9659 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1907 -0.2750 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 -1.5178 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7445 -2.4426 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -3.1183 1.4098 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 5 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
5 18 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[4-(2-methylpropyl)phenyl]-N-methylsulfonylpropanamide
4.2 InChl
InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1
4.3 InChlKey
KQDRVXQXKZXMHP-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NS(=O)(=O)C
4.5 lsomeric SMILES
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)NS(=O)(=O)C
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
