3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-2.4291 3.1561 1.3463 S 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 -2.3183 0.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 -1.2029 2.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 -4.7763 -0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 -4.5466 0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 4.3493 2.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 1.8461 1.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 -2.9781 0.6138 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7998 1.0815 -0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 3.3329 0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 2.7571 -1.4541 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6685 -1.8822 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 -1.6536 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8156 -1.0181 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -0.7832 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 -0.3933 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3225 -1.4703 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9544 -2.1913 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2375 -0.8267 2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.4371 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5604 0.4387 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -1.8422 -3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3313 0.0117 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -0.9730 -3.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 0.6391 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2572 -2.9925 0.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9288 -1.6702 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 -2.0850 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7855 -1.2955 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 0.0497 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8512 -4.1764 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 2.2855 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 3.1185 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 4.3056 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 1.9024 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 3.0601 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 4.2763 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6748 1.8731 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5746 3.0293 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -2.9389 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -1.5754 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0917 -0.4266 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -2.8773 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7383 -1.3127 3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 0.2321 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 0.9290 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 -2.2500 -3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6829 0.1811 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 -0.7156 -4.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8355 1.2877 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 -3.1779 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -0.8666 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 -1.7445 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2467 -2.0622 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 -1.2431 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -3.6665 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3177 0.2732 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5128 -0.0101 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 4.2789 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3310 -5.5307 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6680 5.2635 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9829 0.9658 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3623 5.2085 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 0.9219 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 2.1475 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4650 3.7415 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 4.0154 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 2.3426 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 2.7063 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 10 1 0 0 0 0
1 33 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 28 2 0 0 0 0
4 31 1 0 0 0 0
4 60 1 0 0 0 0
5 31 2 0 0 0 0
8 26 1 0 0 0 0
8 28 1 0 0 0 0
8 56 1 0 0 0 0
9 30 1 0 0 0 0
9 32 2 0 0 0 0
10 32 1 0 0 0 0
10 59 1 0 0 0 0
11 32 1 0 0 0 0
11 65 1 0 0 0 0
11 66 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 24 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
35 38 2 0 0 0 0
35 62 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
36 39 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
4.2 InChl
InChI=1S/C28H30N4O6S/c1-18-12-14-19(15-13-18)39(36,37)32-27(29)30-16-6-11-25(26(33)34)31-28(35)38-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m0/s1
4.3 InChlKey
JRRARHJPRLAGNT-VWLOTQADSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
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
