3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-0.4206 0.9082 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2121 0.1823 -2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -0.2763 -2.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -2.9978 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 0.7351 4.5082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 2.1635 -1.5544 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -0.0557 -1.7409 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 1.9887 -2.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -0.9940 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 -3.0971 -1.8165 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9453 -2.1773 -0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8280 1.7835 -2.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0544 3.0923 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 3.9460 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1086 3.5437 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 0.8413 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 1.3443 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5351 1.9615 -1.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4158 -1.0542 -1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1016 -2.4745 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 1.1402 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -0.7397 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -2.8368 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 1.0321 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -3.4448 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 -0.7380 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3214 -2.6354 -2.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 -3.5971 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3875 0.2253 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 1.9858 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -0.0213 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 -3.8815 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 -4.1666 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 -2.0800 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 1.5670 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4130 -4.4531 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5578 1.8860 3.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -0.1212 2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 -4.5925 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 0.8323 3.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 2.5958 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 1.7784 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7286 3.8357 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 3.0184 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 4.0470 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 1.2967 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2650 3.5688 -3.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0294 2.9740 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5016 5.0181 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1695 3.6857 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 4.1543 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5364 3.6168 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4307 2.9892 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 -0.9731 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 0.0088 -2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 -3.1992 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -2.5789 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4128 0.1259 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1334 1.5821 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3070 2.3572 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0027 2.6314 -3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -1.4148 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4003 -0.3098 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2771 -2.2041 -3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 -3.0729 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4744 0.3674 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0982 -0.2152 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0762 2.8123 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3014 -0.7771 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -3.7781 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2881 -4.2744 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -4.7906 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 -5.0382 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6371 2.6360 4.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -0.9446 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 2.4421 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9397 0.9863 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4974 -3.0271 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3377 -1.4125 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 4.6363 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 3.1823 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 5.0117 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 1.4773 5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 34 2 0 0 0 0
5 40 1 0 0 0 0
5 83 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 55 1 0 0 0 0
8 18 1 0 0 0 0
8 60 1 0 0 0 0
8 61 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
9 62 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 65 1 0 0 0 0
11 34 1 0 0 0 0
11 78 1 0 0 0 0
11 79 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 24 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 32 2 0 0 0 0
26 29 1 0 0 0 0
26 34 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 33 2 0 0 0 0
29 35 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 37 1 0 0 0 0
30 68 1 0 0 0 0
31 38 2 0 0 0 0
31 69 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
33 39 1 0 0 0 0
33 71 1 0 0 0 0
35 41 2 0 0 0 0
35 42 1 0 0 0 0
36 39 2 0 0 0 0
36 72 1 0 0 0 0
37 40 2 0 0 0 0
37 74 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
39 73 1 0 0 0 0
41 43 1 0 0 0 0
41 76 1 0 0 0 0
42 44 2 0 0 0 0
42 77 1 0 0 0 0
43 45 2 0 0 0 0
43 80 1 0 0 0 0
44 45 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1
4.3 InChlKey
ZEXLJFNSKAHNFH-SYKYGTKKSA-N
4.4 Canonical SMILES
C1CC(N(C1)C(=O)C(CC2=CC=C(C=C2)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CC=CC=C5)C(=O)N
4.5 lsomeric SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N
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
