3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
1.8404 2.5564 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5080 -2.9272 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3256 -1.5101 1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2455 2.4494 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 3.0794 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 0.4925 -0.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 1.9644 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 -0.7018 -0.2000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0063 0.6978 -0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8072 -1.2534 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -0.7650 -1.0364 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1150 -0.6170 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 1.2547 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6716 0.0093 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9809 1.3282 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6494 1.5117 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.7417 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 1.2860 -0.8603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3743 1.8412 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 1.7958 -0.6450 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3989 0.3125 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 2.5186 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 -0.4460 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -1.8803 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2876 3.0979 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 -2.8712 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -2.1851 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3726 -4.1979 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6732 -3.5118 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 2.9308 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 -4.5181 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 -1.3172 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 1.3703 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1480 -0.7980 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 -2.3392 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -0.6133 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5457 -1.6138 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4035 -0.0075 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 2.2571 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0768 0.6212 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5439 -0.7038 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7493 0.1761 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3080 1.6365 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3130 2.1100 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 0.2180 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 2.9608 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3790 2.9380 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 1.4973 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 1.5297 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0834 -3.5953 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 2.2886 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7636 -0.2260 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3962 0.2574 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4881 -0.4270 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1496 0.0618 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -2.6289 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0059 -1.4079 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 4.1633 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 2.6449 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -4.9812 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7289 -3.7612 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 3.4151 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5242 3.3627 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 1.8694 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0484 -5.5512 0.0846 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 50 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 46 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 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 30 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 31 2 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
4.2 InChl
InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
4.3 InChlKey
VXFJYXUZANRPDJ-WTNASJBWSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O
4.5 lsomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=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
