3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.5365 1.5736 -0.2568 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2073 -0.4480 -0.9257 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 0.3140 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5825 1.9105 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7269 1.8155 -1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -1.8609 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0940 0.3011 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 2.2672 0.2440 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2702 1.7346 0.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8936 2.1695 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 2.2473 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 1.9935 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1679 -0.1433 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 -0.8670 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -0.7736 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8865 -0.2797 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 -2.2209 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -2.1275 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 -2.8514 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 0.8235 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4641 -1.2479 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9612 0.9582 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7901 -1.1131 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5389 -0.0101 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -4.2991 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9568 0.1341 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 2.1691 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 1.4948 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 3.1752 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 1.7338 2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 3.3231 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1056 2.6694 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7797 0.9664 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 -0.4005 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -0.2325 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -2.7753 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3462 -2.6078 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 1.5915 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 -2.1109 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5348 1.8212 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 -1.8740 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 -4.9086 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 -4.5328 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3915 -4.5853 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6243 -0.3477 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1145 -0.3222 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2378 1.1891 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 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 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C18H21NO5S2/c1-14-3-7-17(8-4-14)25(20,21)19-12-11-16(13-19)24-26(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1
4.3 InChlKey
YLPLVVAXXZWTIR-INIZCTEOSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(C2)OS(=O)(=O)C3=CC=C(C=C3)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H](C2)OS(=O)(=O)C3=CC=C(C=C3)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
