3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
-2.2311 -1.5950 0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 1.0625 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 1.0828 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7879 -0.4115 1.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -0.6759 -2.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8463 0.9302 -2.3326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 0.0654 0.5027 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7059 1.2987 -1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -2.6282 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 -2.4242 -1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4622 -3.9510 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9034 -2.9128 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -3.9161 -1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -0.1416 0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3120 -0.4293 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 -1.7867 1.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 0.4976 1.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4733 0.8702 -0.7986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9148 0.4018 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -0.5306 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 -1.8389 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -2.0424 2.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 1.8571 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 0.4004 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 2.1987 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 2.7709 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 3.4540 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 4.0261 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 4.3676 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8825 -2.7090 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8055 -3.0450 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -1.3831 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6165 -4.0836 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -4.7866 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3038 -2.0744 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4114 -3.3606 -3.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0531 -4.9099 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9548 -3.5853 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8170 -1.0858 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 0.3803 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2451 -0.4408 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1881 -2.5899 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 0.5616 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6905 1.8447 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 -0.4900 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9177 -0.9828 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 -2.7435 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 -1.8955 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 -1.2807 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4137 -3.0224 3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3867 -2.0241 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1065 0.1952 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1761 1.4945 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8398 2.5167 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6862 2.2395 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 3.7167 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4675 4.7373 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 5.3441 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 0.5355 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 52 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 24 2 0 0 0 0
6 8 1 0 0 0 0
6 59 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 24 1 0 0 0 0
8 55 1 0 0 0 0
9 10 1 0 0 0 0
9 11 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 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclopentyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-2-phenylacetate
4.2 InChl
InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1
4.3 InChlKey
FWFGIHPGRQZWIW-SQNIBIBYSA-N
4.4 Canonical SMILES
CC(C)CC(C(C(=O)NO)O)C(=O)NC(C1=CC=CC=C1)C(=O)OC2CCCC2
4.5 lsomeric SMILES
CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC2CCCC2
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
