3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.3672 1.8393 -1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -1.8849 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 -0.8019 1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 -2.8983 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -3.3225 -1.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 1.0176 -0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5838 -0.5894 -1.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4256 2.0525 0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9488 2.2886 -0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7901 0.7149 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.0917 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 2.7262 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -0.0243 -0.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4109 3.0837 2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 0.9197 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1832 -0.9196 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 -0.4045 -1.9315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2489 -0.3935 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9166 -1.0535 -0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3852 -0.7688 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6634 -2.5514 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7974 0.7092 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 0.9438 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 0.9405 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6809 1.1632 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 -4.2869 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5378 1.1567 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0322 1.3794 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 -4.5038 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9606 1.3762 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0493 2.8593 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 3.0502 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2061 0.9130 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5512 0.1704 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4852 2.4105 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 1.1133 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 3.5794 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 1.9174 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 -0.6298 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 4.1089 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 3.0091 3.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3756 -1.2365 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 -1.2364 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 -1.3532 -3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3195 -0.2019 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7197 0.3907 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 -2.4818 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 -0.5580 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 -1.3444 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5911 -1.1635 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 1.1323 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 1.2822 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8694 0.7683 -1.9136 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9672 1.1660 2.2831 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -4.8776 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8492 -4.5929 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2608 1.1535 -1.4289 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3617 1.5497 2.7543 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4200 -3.9047 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 -4.1843 3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -5.5573 2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0128 1.5443 0.9027 H 1 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 47 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 21 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
7 43 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 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 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 54 1 0 0 0 0
26 29 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 62 1 0 0 0 0
M ISO 5 53 2 54 2 57 2 58 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-(2,3,4,5,6-pentadeuteriophenyl)butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
4.2 InChl
InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1/i4D,5D,6D,8D,9D
4.3 InChlKey
HDACQVRGBOVJII-TUKWJDQUSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=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]3CCC[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
