3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.9706 0.6641 1.1135 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 1.9562 1.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 -0.2799 1.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0826 0.8826 -0.3221 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0572 1.9255 -0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3372 2.1420 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 1.6418 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3032 1.0568 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6047 0.7416 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4085 -0.1441 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 0.1318 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 -0.2145 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -1.5360 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 0.6095 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9626 -0.8552 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2836 -1.1917 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 -2.1741 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 -0.0288 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6758 -1.4205 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2977 -1.8040 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8879 -2.1030 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 2.4330 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0942 2.7921 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 2.0053 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0467 0.9617 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 2.5808 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 1.7592 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 0.1412 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 1.6595 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3977 0.0439 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 0.8364 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 -0.7748 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3603 0.6947 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 -0.9039 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -2.1415 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4965 1.6944 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5382 -1.7707 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1613 -0.1738 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0884 -1.8795 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7028 -0.2786 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 -3.2591 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4875 0.5691 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2222 -2.0265 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9274 -2.7400 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5462 -1.1271 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5868 -2.3234 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3973 -1.4776 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6239 -3.0410 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
4.2 InChl
InChI=1S/C17H27NO2S/c1-3-4-5-6-7-8-9-16-14-18(16)21(19,20)17-12-10-15(2)11-13-17/h10-13,16H,3-9,14H2,1-2H3/t16-,18?/m0/s1
4.3 InChlKey
FSGHEMOHOMKHDK-ATNAJCNCSA-N
4.4 Canonical SMILES
CCCCCCCC[C@H]1CN1S(=O)(=O)C2=CC=C(C=C2)C
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
