3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
3.7792 0.9277 0.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 -0.4011 0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -0.7581 2.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0215 -0.5668 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -0.4205 -2.6472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 1.0062 -2.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 1.1987 -0.8560 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -1.1548 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 0.9722 -0.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 -2.2243 -1.3940 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9263 0.3134 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7255 1.0913 -2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 2.5490 -1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 2.5431 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0524 -1.6184 1.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7228 0.0686 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3321 -2.2001 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 -3.1226 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2780 -3.2775 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6781 0.7424 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 1.7540 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3415 2.4694 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 -0.9279 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 3.4783 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3104 4.0838 2.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 4.5957 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 0.6613 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4452 -0.1970 -1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1570 -1.5438 -0.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4105 -2.4435 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 -1.8316 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 -2.0601 1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -1.0379 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6538 -1.4951 2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5298 -0.4729 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6107 -0.7015 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5039 -0.6082 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 0.9038 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 0.8440 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 3.2385 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 2.8432 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 3.3053 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3481 2.6888 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4608 -1.3533 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -2.5830 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 -1.8054 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0762 -3.5473 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 -3.6359 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9972 -4.2781 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2989 -3.0763 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 2.4696 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 1.7200 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 2.9816 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 2.9511 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0818 0.6292 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 3.3012 3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 4.7723 3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 4.6390 3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7882 4.2087 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5558 5.1044 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2771 5.3440 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 0.3948 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7904 -1.3689 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6570 -0.3086 2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 -2.6963 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1394 -3.4063 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2218 -1.6950 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -3.1309 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -1.0021 -3.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8750 -2.6745 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4495 -0.8582 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7165 -1.6725 3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2762 0.1433 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4189 -0.2618 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 20 2 0 0 0 0
3 23 1 0 0 0 0
3 64 1 0 0 0 0
4 23 2 0 0 0 0
5 28 1 0 0 0 0
5 69 1 0 0 0 0
6 27 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
9 55 1 0 0 0 0
10 29 1 0 0 0 0
10 67 1 0 0 0 0
10 68 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 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 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 31 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 70 1 0 0 0 0
33 35 2 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 72 1 0 0 0 0
35 36 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C26H38N4O6/c1-16(2)14-19(28-23(32)22(31)18(27)15-17-8-4-3-5-9-17)24(33)29-12-6-10-20(29)25(34)30-13-7-11-21(30)26(35)36/h3-5,8-9,16,18-22,31H,6-7,10-15,27H2,1-2H3,(H,28,32)(H,35,36)/t18-,19+,20+,21+,22+/m1/s1
4.3 InChlKey
CEQMEILRVSCKGT-FXTUREPZSA-N
4.4 Canonical SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O
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
