3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
4.2581 0.8190 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3777 1.6820 1.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1314 -1.0750 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 0.8433 -0.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2846 -1.8146 2.2904 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 2.3297 1.3823 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2250 -1.6105 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -0.3193 -0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0088 -1.7759 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2642 -2.1749 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -2.1933 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 2.5428 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 2.8779 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -1.5581 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 1.9161 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 1.7551 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 1.7942 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 -2.5264 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2318 -0.2418 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 2.7847 1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 -2.5472 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0880 1.4393 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 -2.8826 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6341 1.2170 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -2.8921 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 0.8596 -2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4154 0.7512 -1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 -1.6224 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 -2.4818 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3845 -0.3249 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7755 1.0134 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 3.7666 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 3.1429 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 -1.2517 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6025 -1.7377 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2382 -2.5241 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 3.2384 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 -2.5537 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2399 2.3787 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 1.5201 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -3.1530 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6091 1.1308 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 -3.1704 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 0.4901 -3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2358 0.2959 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 0.8258 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 46 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 19 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 22 2 0 0 0 0
17 24 2 0 0 0 0
18 23 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid
4.2 InChl
InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/t19-/m0/s1
4.3 InChlKey
FOSPCYZZRVNHJS-IBGZPJMESA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC3=CNC4=CC=CC=C43
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
