3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 75 0 1 0 0 0 0 0999 V2000
0.2074 -0.9085 1.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 2.4992 -0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 2.0427 1.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0679 0.4754 -1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 2.4529 1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 4.0680 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 0.9543 0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8956 -1.7102 -0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7038 0.4463 0.2804 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4564 -1.6759 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -1.3080 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 -0.7623 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 0.1933 1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 0.7251 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 -3.1806 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 -1.3896 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 1.8497 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8898 -3.6103 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 -4.1152 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 -1.5113 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9702 -4.9744 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 -5.4793 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 3.4354 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -0.0934 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -5.9089 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 -2.5322 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 1.7634 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7480 1.8165 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 0.7181 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 4.0434 -2.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 4.5163 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2986 2.6874 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 0.8181 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4809 0.7765 -1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 2.8782 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 -1.6493 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 -1.8261 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7370 -1.0192 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -0.8935 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 0.3775 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 0.5822 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 1.0909 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0761 1.2984 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 -2.0713 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -2.9305 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 -3.8047 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -1.6210 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2365 -5.3099 -2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1531 -6.2070 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7673 -6.9710 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8634 -3.5520 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 -2.3863 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -2.4476 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 1.9578 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 -0.0725 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 1.7727 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1268 2.8016 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 -0.2631 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6489 4.7740 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8883 4.5399 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9079 3.2635 -3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4425 5.3915 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 4.8471 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1670 4.2169 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2844 1.7483 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1269 3.2962 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5682 2.4387 0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6817 0.0046 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2343 0.7549 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5351 1.7682 -0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1367 0.0413 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 0.5444 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7451 1.7659 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 3.2013 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 24 2 0 0 0 0
5 35 1 0 0 0 0
5 74 1 0 0 0 0
6 35 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 44 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 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 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 18 2 0 0 0 0
15 19 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 22 2 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 35 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 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 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-4-methyl-2-[[(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]pentanoic acid
4.2 InChl
InChI=1S/C26H39N3O6/c1-17(2)16-20(22(31)32)28-21(30)18(3)27-23(33)26(19-10-8-7-9-11-19)12-14-29(15-13-26)24(34)35-25(4,5)6/h7-11,17-18,20H,12-16H2,1-6H3,(H,27,33)(H,28,30)(H,31,32)/t18-,20+/m0/s1
4.3 InChlKey
GASZDIULMREVBT-AZUAARDMSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)N[C@H](CC(C)C)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
