3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 1 0 0 0 0 0999 V2000
6.8448 1.8459 -2.4672 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 -0.7546 2.1824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 2.5588 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 1.9484 1.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5105 1.0849 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 1.4823 2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 3.6290 1.9734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 1.0118 0.5814 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6680 -1.4035 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5682 0.7333 0.7219 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7266 -1.5269 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8647 -1.2764 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9288 -0.5658 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 0.2010 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1213 0.8946 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -3.0152 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -1.1879 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0437 -1.1364 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8501 -3.3931 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 -3.9868 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 1.8495 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 -2.0633 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3235 0.3401 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 -4.7423 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -5.3360 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 -1.8163 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8032 -3.5491 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 3.4416 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 -5.7138 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 2.0899 0.6219 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6666 2.6148 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4362 4.4688 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1383 4.1300 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7773 2.3210 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9086 2.4944 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0596 1.4996 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7745 0.8277 -3.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8076 -1.6567 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 -1.8302 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -0.6126 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8432 -0.8541 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 0.3011 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2200 0.6152 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 1.2962 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3143 1.5000 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 -1.7319 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 -1.2864 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -2.6824 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3472 -3.7164 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 -1.8350 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 -5.0373 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 -6.0923 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 -2.4344 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2613 -0.7754 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 -2.0714 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -3.7406 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5850 -4.1636 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 -3.8853 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5825 -6.7642 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 0.0533 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1755 2.7462 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4796 3.1969 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0402 2.2962 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5284 1.7100 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 4.0980 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 4.8510 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0614 5.3221 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0501 3.3913 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 4.6852 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9445 4.8255 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0791 2.0913 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 3.3884 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 0.4255 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 1.7733 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7697 1.7780 3.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1601 0.8402 -4.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7547 1.2185 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7681 -0.2079 -3.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
2 17 2 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 35 1 0 0 0 0
6 75 1 0 0 0 0
7 35 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 46 1 0 0 0 0
10 23 1 0 0 0 0
10 30 1 0 0 0 0
10 60 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
20 25 2 0 0 0 0
20 49 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
24 29 2 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[(2S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
4.2 InChl
InChI=1S/C27H41N3O6S/c1-18(2)21(22(31)28-20(23(32)33)12-17-37-6)29-24(34)27(19-10-8-7-9-11-19)13-15-30(16-14-27)25(35)36-26(3,4)5/h7-11,18,20-21H,12-17H2,1-6H3,(H,28,31)(H,29,34)(H,32,33)/t20-,21+/m1/s1
4.3 InChlKey
YOHLJEZFGKWWJR-RTWAWAEBSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)O)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C2=CC=CC=C2
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
