3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
1.5089 -2.1744 -0.0159 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4524 2.2293 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 -2.6192 -1.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9835 -3.1306 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 1.1516 1.8508 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -1.2722 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6965 0.3201 -0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8096 -0.8168 -0.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5530 1.2568 -1.1589 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.1153 -0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8101 -0.3392 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -0.5477 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1267 -0.8195 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 1.1319 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 -0.9495 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 -0.2219 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 -0.7411 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7474 0.9680 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 0.7443 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6582 0.2253 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 2.0002 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 3.4909 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9435 0.2289 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 0.0013 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 0.5128 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -1.2221 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 -1.3942 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5947 0.3412 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0499 -1.3290 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 -0.9829 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 -1.7318 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1560 -0.3846 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6040 -1.3022 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 1.3165 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 0.3929 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4508 2.9691 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7096 1.7291 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 2.1037 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8004 3.5389 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 4.2770 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8293 3.6477 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5249 -1.6571 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7722 -0.7775 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5272 1.2055 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0426 2.0989 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 23 2 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
8 43 1 0 0 0 0
9 23 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
4.2 InChl
InChI=1S/C14H22N4O4S/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17)/t12-/m0/s1
4.3 InChlKey
FKMJXALNHKIDOD-LBPRGKRZSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)OC
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
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
