3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 1 0 0 0 0 0999 V2000
-0.5693 2.3700 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 -2.9888 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 -1.3715 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -1.1670 -0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -0.7501 1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 0.3249 0.6657 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 1.2320 1.6089 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9080 -0.1630 0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8520 0.8780 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1423 -1.4836 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7310 -1.1259 0.8499 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2003 -0.0946 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7098 1.0957 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9818 0.1061 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 1.2888 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 1.1523 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 -1.8088 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 0.4809 1.8880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2005 0.4807 3.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2790 0.8700 0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1432 2.0006 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -0.4228 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 1.7291 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 2.9148 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6186 -2.4264 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3858 -3.1213 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 -0.0301 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 1.8396 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5877 -2.2692 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 -1.8517 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5771 -1.3636 1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8001 -0.9965 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7948 0.7493 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 1.9662 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2034 0.2437 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -0.8032 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9478 0.2739 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 2.2145 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 1.4000 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 -0.5601 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 1.0949 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -0.0065 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7339 -0.0473 3.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 1.5005 3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 -3.4505 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 0.6944 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 2.1904 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 2.9238 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 1.5205 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3384 0.8490 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 3.8130 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 2.7026 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3394 3.1290 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -3.0453 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6916 -2.2610 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -3.2770 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7521 -2.5051 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -4.0897 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
4.2 InChl
InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
4.3 InChlKey
IPVQLZZIHOAWMC-QXKUPLGCSA-N
4.4 Canonical SMILES
CCCC(C(=O)OCC)NC(C)C(=O)N1C2CCCCC2CC1C(=O)O
4.5 lsomeric SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=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
