3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
7.9025 0.9530 0.6320 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -1.2107 1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 1.4744 -1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2381 -1.9635 -0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4713 -0.9734 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 0.1124 -0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 -0.5471 -0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 -1.3534 -1.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8915 -1.4021 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 -2.0250 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -0.1753 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2663 -0.9925 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 0.8019 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 -1.0446 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 -0.1503 0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8301 0.5323 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5871 1.3439 0.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9955 -0.2342 -0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3769 2.2390 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 0.6452 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 1.6478 -1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 -1.0523 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 3.7294 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 -0.1210 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0515 -0.2339 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3587 -2.1597 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 -2.8017 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 -2.5262 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -0.5291 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 0.3649 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1511 -1.5187 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 -0.5555 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 1.2630 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 1.6088 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 -0.3161 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3921 1.5769 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 -0.5464 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -0.5799 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 2.0085 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 2.0252 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5012 1.0435 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 1.5129 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5232 2.6697 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9677 0.9857 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3606 1.5339 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5567 3.9894 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8268 4.3032 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8457 4.0493 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3618 -1.9232 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -1.9724 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2073 -0.4936 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -0.9702 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0314 -2.5247 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6869 -0.5657 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1802 -1.0971 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0246 0.2450 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 53 1 0 0 0 0
5 22 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 37 1 0 0 0 0
8 18 1 0 0 0 0
8 49 1 0 0 0 0
8 50 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 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[[1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C17H31N3O4S/c1-4-11(2)14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13(18)7-10-25-3/h11-14H,4-10,18H2,1-3H3,(H,19,21)(H,23,24)/t11-,13+,14+/m1/s1
4.3 InChlKey
OJIRHANHUPWVSD-XBFCOCLRSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](CCSC)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
