3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
3.7921 -0.4442 -0.7540 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 1.6204 0.9448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 1.9904 2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7634 3.0455 -1.7213 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 3.1641 -0.8237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 -3.8048 0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 1.8253 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 -2.4080 -1.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6015 0.6774 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1527 1.0572 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 -0.7481 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0227 -0.0235 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 -1.1311 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 1.5984 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 2.2533 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5331 -1.6230 2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4666 0.0913 -2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -2.3962 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1794 2.3686 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -2.8977 1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0470 1.2985 -2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -3.2802 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 1.8279 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 2.0181 0.4232 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8442 0.6989 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 2.7914 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1581 -1.1619 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3089 -3.6317 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0501 -4.7763 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 0.6611 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 1.2481 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 2.6206 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 3.0803 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 -1.3332 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 -0.7268 -2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 -2.7068 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 3.2961 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 -3.6035 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4027 1.4115 -3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1718 -4.2774 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2613 2.6621 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 1.6977 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 0.9107 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4668 0.1909 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 -1.3437 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3812 -0.4953 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 -2.3700 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 3.5506 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 -5.7249 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -4.7157 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0181 -4.7394 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 23 2 0 0 0 0
4 26 1 0 0 0 0
4 48 1 0 0 0 0
5 26 2 0 0 0 0
6 28 2 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 42 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
4.2 InChl
InChI=1S/C21H22N2O5S/c1-13(24)22-12-29-11-19(20(25)26)23-21(27)28-10-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-19H,10-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t19-/m0/s1
4.3 InChlKey
CSMYOORPUGPKAP-IBGZPJMESA-N
4.4 Canonical SMILES
CC(=O)NCSCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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
