3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
2.0261 2.8051 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -0.7763 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 -0.5611 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -2.9271 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 2.5725 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 -0.7719 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 1.4850 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -0.6147 0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0822 0.1329 -1.4053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9764 0.6628 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 -1.4325 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 -0.6875 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 0.8064 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8002 1.5507 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 -0.5393 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 -1.5883 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5832 -0.7645 1.2654 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0153 -0.3789 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9115 0.3791 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5924 0.0260 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -0.9390 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4053 0.0846 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0761 1.4758 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 -1.0933 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 0.1846 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 1.1819 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 0.6430 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9459 -1.5077 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -2.4547 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 -1.6767 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 -0.1672 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 0.7790 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 1.3982 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 2.1610 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 2.0599 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 0.0265 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -1.5473 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 -1.7332 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -1.6840 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6531 -1.0199 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 1.3890 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 0.2196 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 0.9663 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.7521 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6275 -0.4786 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8655 3.2955 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 -2.9114 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 -3.4955 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 46 1 0 0 0 0
2 21 2 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 16 1 0 0 0 0
4 47 1 0 0 0 0
4 48 1 0 0 0 0
5 23 3 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
4.2 InChl
InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
4.3 InChlKey
QGJUIPDUBHWZPV-SGTAVMJGSA-N
4.4 Canonical SMILES
C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N
4.5 lsomeric SMILES
C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N
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
