3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
2.1540 2.7632 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0836 1.0932 2.4436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 0.3356 0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 -2.0357 0.7278 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2842 -2.9231 -0.8900 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -0.4740 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2378 1.4037 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 -0.2350 0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5130 -0.9688 -1.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9603 1.0002 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2849 -0.6359 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -1.3671 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 1.3040 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0377 0.9919 -0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4522 1.2307 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 0.5000 -1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 -0.8736 1.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7267 -1.1310 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2988 2.2987 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 -0.4581 -0.6843 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4486 -0.2461 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1867 0.2888 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7225 -1.8616 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 -0.3552 1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6363 -1.6090 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1154 1.2094 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 1.6835 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 -1.6753 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 -0.0141 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 -1.2810 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3247 -2.4251 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7189 1.5043 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1144 0.9896 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3686 1.5467 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 1.8917 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 0.7986 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 0.6340 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 -1.1886 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -0.8668 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8266 -2.1796 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 2.4470 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 3.1954 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 -0.0636 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3367 -0.1314 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -1.0820 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 2.8542 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 -2.8055 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 -3.8759 -0.6285 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 22 2 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 2 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 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 17 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 18 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 14 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 39 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 21 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S,6R,9S)-7-amino-9-(3-hydroxy-1-adamantyl)-1,8-diazatricyclo[4.4.0.02,4]dec-7-en-10-one
4.2 InChl
InChI=1S/C18H25N3O2/c19-15-13-3-11-2-12(11)21(13)16(22)14(20-15)17-4-9-1-10(5-17)7-18(23,6-9)8-17/h9-14,23H,1-8H2,(H2,19,20)/t9?,10?,11-,12-,13+,14+,17?,18?/m0/s1
4.3 InChlKey
BSTUQELPQUGWCG-YGADWWLDSA-N
4.4 Canonical SMILES
C1C2C1N3C(C2)C(=NC(C3=O)C45CC6CC(C4)CC(C6)(C5)O)N
4.5 lsomeric SMILES
C1[C@@H]2[C@H]1N3[C@H](C2)C(=N[C@H](C3=O)C45CC6CC(C4)CC(C6)(C5)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
