3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 59 0 1 0 0 0 0 0999 V2000
3.0545 2.7369 -3.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 -0.0143 1.7893 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 2.7643 2.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3353 3.5516 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 -3.6393 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 -2.4460 -1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0598 1.2752 -0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -1.3976 0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 1.6912 0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0107 2.2161 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 2.7508 -1.7891 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6853 1.7883 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 -0.0397 0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3157 0.3978 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 0.8684 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 2.7696 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 0.4355 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 1.3418 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9754 0.8922 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 -2.4908 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 1.7796 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5629 -4.8539 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1027 -6.0051 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 -4.7823 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0135 -5.0008 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4400 1.3204 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2800 2.0900 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9542 0.8399 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 1.3987 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 2.9882 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 3.7718 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 0.9514 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 2.2852 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 -0.0628 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9309 1.9052 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 0.8659 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4565 0.4626 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 -0.5989 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8263 3.3057 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6475 -1.5703 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 1.3286 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 2.3763 0.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 -0.1506 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9630 0.9223 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 3.4650 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9172 2.8225 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1166 1.7446 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 -5.8771 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 -6.0285 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -6.9747 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5139 -5.7807 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -4.3935 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 -4.1612 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1208 -6.0269 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 -4.3589 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 -4.7799 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7425 0.3042 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2375 1.7005 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 3.1133 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 39 1 0 0 0 0
2 14 2 0 0 0 0
3 16 1 0 0 0 0
3 45 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 20 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 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
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C19H32N2O6/c1-5-6-7-8-9-10-14(20-18(26)27-19(2,3)4)16(23)21-12-13(22)11-15(21)17(24)25/h5,13-15,22H,1,6-12H2,2-4H3,(H,20,26)(H,24,25)/t13-,14+,15+/m1/s1
4.3 InChlKey
OMMAVELVJUFTFD-ILXRZTDVSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CCCCCC=C)C(=O)N1CC(CC1C(=O)O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCCC=C)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O
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
