3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
1.3117 0.0916 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1079 2.7064 1.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 4.3499 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 0.7530 0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4285 -2.5283 -0.9809 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.2264 -1.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 -1.3842 0.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7171 -1.4488 -0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1430 -1.0594 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2536 2.0650 -0.0496 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2069 2.2307 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2524 -0.1344 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 1.2114 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 -2.6817 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -0.0437 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 -0.9509 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3324 -0.6519 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7931 1.3658 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 3.1552 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0762 -0.7384 1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 -1.9254 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -2.0130 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 -2.5954 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 -0.5679 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 -1.6354 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 -0.1033 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 -1.8212 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 2.1988 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5611 3.2364 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 2.1740 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5851 -2.5537 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8927 -2.9707 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7413 -3.5115 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 0.5003 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 -0.2388 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2010 -0.6010 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0200 -1.9186 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9834 -2.4183 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -3.4259 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 2.1715 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 0.0541 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 -0.2998 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 -2.3797 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -2.5534 2.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 -3.5864 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6372 3.4423 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 46 1 0 0 0 0
3 19 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 8 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 41 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
18 40 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
4.2 InChl
InChI=1S/C17H23N3O3/c1-3-10(2)15(18)16(21)20-14(17(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,14-,15-/m0/s1
4.3 InChlKey
BVRPESWOSNFUCJ-LKTVYLICSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N
4.5 lsomeric SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)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
