3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
1.9533 2.5162 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.3564 -2.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 3.3767 1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 2.4316 -2.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 -1.3378 1.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0204 -0.8582 1.3809 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4763 2.5596 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 4.3180 -0.4362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -1.6329 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 -1.9233 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1499 -1.3977 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2134 -0.4133 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3309 0.8584 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 -1.3574 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 -0.3274 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 -0.4239 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 0.4917 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -1.5825 3.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 0.4306 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 2.2388 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9171 -2.9005 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -2.7263 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 -1.7864 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 -0.5935 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 1.8024 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5157 2.9562 -0.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4654 -3.3103 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 -2.9661 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 -2.7632 -2.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6242 -1.9176 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2078 2.6428 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1514 2.2388 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -2.6866 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 0.1548 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2987 1.0929 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -0.5621 3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2750 -2.1929 3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 -1.9653 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -0.1132 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7821 0.5865 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 2.8281 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 2.2256 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -3.3480 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -3.5605 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 -1.3695 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9654 0.2090 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 1.6769 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4315 3.0102 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 -4.0698 -2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0493 -3.9874 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -3.0981 -3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5966 -2.1290 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1921 2.0270 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 3.4226 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 4.8365 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 4.8080 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3034 3.0646 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7132 0.9013 -2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 57 1 0 0 0 0
2 32 1 0 0 0 0
2 58 1 0 0 0 0
3 31 2 0 0 0 0
4 32 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 25 1 0 0 0 0
7 53 1 0 0 0 0
7 54 1 0 0 0 0
8 26 1 0 0 0 0
8 55 1 0 0 0 0
8 56 1 0 0 0 0
9 18 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 21 2 0 0 0 0
11 15 1 0 0 0 0
11 22 2 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 23 2 0 0 0 0
15 24 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 26 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 27 1 0 0 0 0
21 43 1 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
23 29 1 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
24 46 1 0 0 0 0
25 31 1 0 0 0 0
25 47 1 0 0 0 0
26 32 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[1-[1-[3-[(2S)-2-amino-2-carboxyethyl]indol-1-yl]ethyl]indol-3-yl]propanoic acid
4.2 InChl
InChI=1S/C24H26N4O4/c1-14(27-12-15(10-19(25)23(29)30)17-6-2-4-8-21(17)27)28-13-16(11-20(26)24(31)32)18-7-3-5-9-22(18)28/h2-9,12-14,19-20H,10-11,25-26H2,1H3,(H,29,30)(H,31,32)/t19-,20-/m0/s1
4.3 InChlKey
DETVQFQGSVEQBH-PMACEKPBSA-N
4.4 Canonical SMILES
CC(N1C=C(C2=CC=CC=C21)CC(C(=O)O)N)N3C=C(C4=CC=CC=C43)CC(C(=O)O)N
4.5 lsomeric SMILES
CC(N1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)N)N3C=C(C4=CC=CC=C43)C[C@@H](C(=O)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
