3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
8.6831 -1.3224 -1.5113 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 1.5943 -0.8576 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2103 0.9902 0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -2.1123 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8521 1.1909 -2.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 2.9841 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1561 -0.8613 1.1407 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.5849 -2.4175 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0255 -0.6449 1.0249 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 -1.3407 0.3031 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0825 0.2807 0.4015 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3619 1.2146 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 0.7651 1.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5480 0.0792 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -0.9969 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 1.4816 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3259 -0.4858 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8026 -0.6499 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 0.7270 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6864 1.2409 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0574 -0.4720 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 0.5556 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 -1.1572 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1485 -0.6433 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9613 0.6649 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 1.0535 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 2.2723 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 0.8722 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9931 1.0424 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6593 -0.5890 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 -1.3142 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 1.3130 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1028 2.5595 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 -1.4548 -0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 0.1878 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9428 -1.3335 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2607 0.3116 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 2.1685 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3622 -0.8940 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5528 0.9847 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -2.0891 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 3 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
19 21 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
M CHG 2 7 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4R)-4-(3-chloropropyl)-5-oxopyrrolidin-2-yl]methyl 4-nitrobenzenesulfonate
4.2 InChl
InChI=1S/C14H17ClN2O6S/c15-7-1-2-10-8-11(16-14(10)18)9-23-24(21,22)13-5-3-12(4-6-13)17(19)20/h3-6,10-11H,1-2,7-9H2,(H,16,18)/t10-,11+/m1/s1
4.3 InChlKey
GFNCXDHRLIPZPJ-MNOVXSKESA-N
4.4 Canonical SMILES
C1C(C(=O)NC1COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCCCl
4.5 lsomeric SMILES
C1[C@H](C(=O)N[C@@H]1COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCCCl
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
