3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-2.9736 0.1846 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2672 -2.6608 -1.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0699 -3.9039 -0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -1.0408 1.2367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3289 -0.7048 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 0.2931 -0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -1.1379 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 -1.3444 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 -0.4501 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4217 -2.0782 0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3138 0.9224 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4938 1.3707 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 -0.8081 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 0.7246 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 1.8272 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 2.7012 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 -2.9734 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 -0.4263 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 1.6832 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1814 1.4688 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -0.6981 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3889 3.1511 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 3.5798 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6595 0.3197 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 -2.0908 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -0.7716 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1009 -2.7314 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2678 -1.7593 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -0.7650 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 1.5133 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5530 3.0511 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 -1.1204 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2935 -0.0432 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2087 -1.0165 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6206 2.1398 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 2.4834 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 1.1618 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 0.8248 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 2.1184 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 2.1006 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 3.8503 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 4.6130 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 1.2688 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8011 -3.2595 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 44 1 0 0 0 0
3 17 2 0 0 0 0
4 21 2 0 0 0 0
5 24 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 22 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
4.2 InChl
InChI=1S/C17H20N2O5/c1-17(2,3)24-16(23)18-13(15(21)22)8-11-9-19(10-20)14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3,(H,18,23)(H,21,22)/t13-/m1/s1
4.3 InChlKey
IHXHBYFWSOYYTR-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CN(C2=CC=CC=C21)C=O)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CN(C2=CC=CC=C21)C=O)C(=O)O
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
