3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
0.2058 1.9636 -0.8879 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4822 1.9104 1.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0454 1.5884 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 3.0290 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2912 2.2738 -2.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 -3.0054 -0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6885 -1.7765 -0.3981 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4952 -1.1421 1.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 0.8110 -0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0925 -1.1425 0.5060 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.6993 -0.1052 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2538 -1.2023 -0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2104 0.1988 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7443 -1.5272 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 1.2005 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 -2.4976 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2902 -2.5166 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 1.0418 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 0.3396 -1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 1.0386 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 -0.3883 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 0.3109 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 -0.4026 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8114 -0.4700 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -0.8667 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6040 -0.7092 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 0.8921 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3456 -0.6146 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 -1.9350 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 0.2239 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4907 -2.9722 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3664 -2.6524 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1350 -2.1541 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 -3.4992 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 0.3315 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 1.5855 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 2.7482 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.9335 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 0.3222 2.1968 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 9 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 37 1 0 0 0 0
3 15 2 0 0 0 0
6 16 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 30 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 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,3S)-3-formyl-2-[[(4-nitrophenyl)sulfonylamino]methyl]pentanoic acid
4.2 InChl
InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
4.3 InChlKey
JPQYVEFTAZEPOD-BXKDBHETSA-N
4.4 Canonical SMILES
CC[C@H](C=O)[C@@H](CNS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
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
