3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
2.6022 2.3320 0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -2.1583 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4231 1.5670 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 -1.7973 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 -1.6042 0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8312 0.0856 -2.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1670 0.2347 1.1986 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0677 -0.5937 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8193 0.6646 2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 -0.7115 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 1.1712 3.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -1.5374 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9286 0.1866 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 0.1688 3.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2962 -0.7213 2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6019 1.4397 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 -2.5489 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 -0.6375 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 -1.8611 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 3.5252 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5015 -2.1059 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -0.9771 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 4.4059 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9880 -0.4572 -2.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -1.4665 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 -0.3377 -1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8931 -0.5823 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 0.0804 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2065 1.3455 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3460 -0.5456 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 1.9847 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5711 0.0933 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6138 1.3585 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -1.2411 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5741 1.4441 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3426 -0.1856 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 2.1106 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2313 1.4153 4.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 1.0217 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 0.5613 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2851 0.7117 4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8909 -0.4805 4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 -1.4568 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -3.2247 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0881 -3.1747 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 3.2620 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 4.0565 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 1.0510 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -2.7907 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 -0.7855 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 4.6616 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 3.8797 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1529 5.3291 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8825 -0.0307 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9432 -0.1606 -3.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -1.5466 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -1.6654 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9272 0.3179 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3106 1.8849 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3649 -1.5425 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4651 2.9726 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4926 -0.3965 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5677 1.8561 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
13 18 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
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 2 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3S,3aR)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-1-[(4-phenylphenyl)methyl]-3,4,5,6-tetrahydroindole-3a-carboxylate
4.2 InChl
InChI=1S/C27H30N2O4/c1-3-33-26(32)27-16-8-7-11-23(27)29(25(31)22(27)17-24(30)28-2)18-19-12-14-21(15-13-19)20-9-5-4-6-10-20/h4-6,9-15,22H,3,7-8,16-18H2,1-2H3,(H,28,30)/t22-,27-/m1/s1
4.3 InChlKey
VFGLXHHVYNTCPD-AJTFRIOCSA-N
4.4 Canonical SMILES
CCOC(=O)C12CCCC=C1N(C(=O)C2CC(=O)NC)CC3=CC=C(C=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
CCOC(=O)[C@@]12CCCC=C1N(C(=O)[C@H]2CC(=O)NC)CC3=CC=C(C=C3)C4=CC=CC=C4
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
