3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
-6.6092 -0.6944 -0.9716 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6194 2.2022 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 -3.4465 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8111 1.9504 -2.0671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 4.1909 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 -2.5754 1.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 1.9897 0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6016 -4.4676 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -0.9501 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4341 0.1111 1.6781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -2.3513 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6409 3.3054 -0.0614 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2622 -0.8864 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 4.1012 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 -3.2561 0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9867 -2.0230 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 1.5457 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6723 -3.1111 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 4.2195 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 3.5369 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2090 -1.6392 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6597 -0.0737 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 -1.8043 -1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -0.7281 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 3.2143 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 -1.5794 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0040 -0.0139 -1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 -0.7668 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -0.7522 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 -0.0025 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6002 -0.0207 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8778 -3.1316 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7342 -2.5046 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 3.8314 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 5.1200 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3569 -3.4137 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0442 -2.2263 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5460 -2.3192 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 1.3491 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 4.6244 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 3.2505 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 4.8948 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 2.5235 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 4.1633 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3267 3.5092 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -2.2662 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.5168 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 -1.5647 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5110 -0.9658 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 -2.6801 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -0.3943 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6855 -0.8685 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 0.0749 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 -4.6078 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1426 -5.2806 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2810 -2.1680 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2992 0.6233 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8525 1.9357 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 58 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 39 1 0 0 0 0
8 15 1 0 0 0 0
8 54 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 34 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
16 37 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]-3-methylbutanoic acid
4.2 InChl
InChI=1S/C20H30ClN3O4/c1-11(2)17(22)19(26)23-10-14(13-5-7-15(21)8-6-13)9-16(25)24-18(12(3)4)20(27)28/h5-8,11-12,14,17-18H,9-10,22H2,1-4H3,(H,23,26)(H,24,25)(H,27,28)/t14-,17-,18-/m0/s1
4.3 InChlKey
KYRRGMCSYMTIAN-WBAXXEDZSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NC[C@H](CC(=O)N[C@@H](C(C)C)C(=O)O)C1=CC=C(C=C1)Cl)N
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
