3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
2.9618 1.8759 -0.0733 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 1.0832 -0.1689 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3407 -3.0241 -0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 -1.8533 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 2.6787 0.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4377 1.6532 -1.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 0.3634 0.6045 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7239 2.4461 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 -0.7512 -0.2940 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4936 -1.6061 -0.6489 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6121 -1.7495 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -2.9003 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5846 2.5808 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4978 3.9379 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 2.6834 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -1.5330 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 -2.1433 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1938 -0.5957 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -1.8162 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 -0.2686 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -0.8789 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7501 -0.5403 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8507 -1.3573 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0720 -0.6411 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 0.6959 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8863 1.6604 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 -0.3871 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9083 -1.1733 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 -1.8444 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6679 -1.4982 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5083 -2.8616 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 -3.7852 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0709 0.1408 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1546 1.9038 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 4.3664 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 3.8549 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 4.6463 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2675 3.1150 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3847 1.7029 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7018 3.3189 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 -2.8802 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4276 -0.1181 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -2.3015 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9535 0.4578 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7924 -2.4189 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0535 -1.0942 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
8 26 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 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 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide
4.2 InChl
InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1
4.3 InChlKey
TTYKUKSFWHEBLI-DLBZAZTESA-N
4.4 Canonical SMILES
CC(C)S(=O)(=O)NC1COCC1OC2=CC=C(C=C2)C3=CC=C(S3)C#N
4.5 lsomeric SMILES
CC(C)S(=O)(=O)N[C@H]1COC[C@H]1OC2=CC=C(C=C2)C3=CC=C(S3)C#N
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
