3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 61 0 1 0 0 0 0 0999 V2000
1.0408 -1.2704 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 -4.3928 1.6878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4443 -2.4643 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 0.7260 -2.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 2.5728 -1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -1.6267 -0.3179 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.9256 0.4171 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 6.2535 1.1691 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5976 -3.0606 -0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1867 -3.5656 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 -1.1791 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -2.3619 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 0.5687 0.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5970 -0.8577 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 1.5071 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 0.4111 -0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2256 2.9645 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 -3.2414 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 0.3483 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 3.9344 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4178 -0.2016 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 1.3637 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 5.3896 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7646 -0.3346 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 -1.5210 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6663 0.7291 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 -1.6435 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9108 0.6066 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2537 -0.5798 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -3.5132 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 -4.4502 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 -3.8085 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 -0.9643 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -0.2797 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 -2.3972 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 -2.3112 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5165 0.6677 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 1.1879 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 1.4403 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 0.5961 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -0.5959 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 3.2951 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3283 3.0322 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2520 -0.2794 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 1.3501 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.6265 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1212 3.8491 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1161 -1.1824 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 0.4403 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 5.7083 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 5.4941 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 -4.5302 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9065 5.9821 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 7.2121 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4125 -2.3558 0.5508 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.4097 1.6591 -0.6617 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0987 1.3484 -3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6189 -2.5670 1.6416 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6128 1.4350 0.4330 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.2226 -0.6750 1.5863 H 1 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 1 0 0 0 0
2 52 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 57 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 40 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
M ISO 5 55 2 56 2 58 2 59 2 60 2
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1/i1D,2D,3D,7D,8D
4.3 InChlKey
RLAWWYSOJDYHDC-MMUMHYRKSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)C(CCCCN)NC(CCC2=CC=CC=C2)C(=O)O)C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O)[2H])[2H]
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
