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
0.4250 1.5746 -1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0853 -2.8544 0.3868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2813 -1.1261 1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8174 -3.0428 0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -3.3841 -1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3744 0.4898 -0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 -0.7046 -1.7274 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 1.1161 0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1551 1.6801 -0.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6560 -0.1579 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 -0.7023 -0.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4656 2.1699 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 2.7670 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 3.3637 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 3.8790 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1251 0.5608 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -1.5481 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -0.7082 -1.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0533 -0.7470 -3.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 -1.1226 -0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6594 -0.6486 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1802 -2.6408 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 0.8706 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 1.2940 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 1.4132 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7110 1.5655 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -4.4577 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5140 1.8042 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0271 1.9562 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3081 -4.7352 2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9286 2.0756 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 0.8230 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 2.1194 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 0.0804 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3113 -0.8478 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1742 -1.2766 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 1.7626 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 2.5009 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 3.2042 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 2.3506 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 3.0622 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 4.1782 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7391 4.4064 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1669 4.6165 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 -1.6030 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -1.2974 -2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 0.0976 -3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1413 -0.6908 -3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7167 -1.6703 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -3.4252 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -0.7169 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -1.1334 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9337 -1.0141 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 1.3582 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 1.2612 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 1.2021 -1.9314 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0183 1.4740 2.2823 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0388 -4.8632 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6842 -4.9250 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2161 1.8965 -1.4891 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3503 2.1671 2.7112 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6511 -4.2579 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0427 -4.3189 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -5.8101 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9535 2.3797 0.8300 H 1 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 27 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 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
27 59 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
M ISO 5 56 2 57 2 60 2 61 2 65 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-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/i4D,5D,6D,9D,10D
4.3 InChlKey
VXFJYXUZANRPDJ-YFCLCGKXSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O)[2H])[2H]
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
