3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
-0.7736 -0.3539 1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 0.9366 -2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4554 -2.9682 3.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 -4.1142 1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 3.4723 1.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 0.3742 0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6457 -1.8323 0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 -2.3972 -1.7573 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1820 2.6848 -1.1788 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8708 -1.1033 -3.8289 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 -0.9643 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6037 -2.0191 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -2.0325 1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8985 -1.9854 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -2.4144 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 -0.9940 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3527 -1.3437 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0550 -1.2174 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0080 -1.4941 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 -1.7367 -1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 2.5567 -0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1668 -2.7001 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 1.2087 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9709 3.7038 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6959 -3.1429 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -0.3106 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 -0.6899 -2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2783 -0.9069 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 3.6420 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6503 0.2843 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5817 -0.0107 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4224 2.9373 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5263 4.2897 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6510 2.8804 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7549 4.2329 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 3.5283 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3294 -1.1406 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -1.8811 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1576 -3.0185 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 -1.1130 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7572 -3.3448 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 -2.6388 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6034 -0.4055 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4620 -1.1456 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4152 0.6932 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 -2.3839 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4129 -1.8967 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 -2.6958 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 2.5963 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -3.3961 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -2.7804 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 3.7030 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 4.6706 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6725 -0.0706 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0586 0.2638 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 -0.5214 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0039 -1.1357 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9092 0.9844 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5597 0.4631 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8315 1.9695 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 3.5811 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3129 2.4345 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2948 4.8396 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7255 -1.2405 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0672 -0.3555 -4.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -3.6987 3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4749 2.3300 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 4.7410 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 3.9743 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 25 2 0 0 0 0
5 36 1 0 0 0 0
5 69 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 46 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 51 1 0 0 0 0
9 21 1 0 0 0 0
9 60 1 0 0 0 0
9 61 1 0 0 0 0
10 27 1 0 0 0 0
10 64 1 0 0 0 0
10 65 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 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 22 2 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
19 28 2 0 0 0 0
20 27 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 30 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 31 1 0 0 0 0
28 57 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
4.2 InChl
InChI=1S/C26H33N5O5/c27-12-4-3-7-22(26(35)36)30-25(34)23(14-17-15-29-21-6-2-1-5-19(17)21)31-24(33)20(28)13-16-8-10-18(32)11-9-16/h1-2,5-6,8-11,15,20,22-23,29,32H,3-4,7,12-14,27-28H2,(H,30,34)(H,31,33)(H,35,36)
4.3 InChlKey
LVILBTSHPTWDGE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)N
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
