3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 1 0 0 0 0 0999 V2000
2.8707 -0.9038 -2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 1.0367 1.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 0.3588 0.6115 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7089 -1.4186 1.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0056 -0.5389 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7890 0.0177 -1.0127 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6605 1.2789 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 -0.5389 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4657 1.6219 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3354 0.2714 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7172 -1.6474 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1374 -0.1873 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -0.7330 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9539 1.5045 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -0.5152 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 0.7389 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3798 1.7382 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -1.5144 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 0.9568 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -0.0471 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2661 -1.2804 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 0.1952 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4273 -0.3942 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 2.1327 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 1.0172 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 1.9151 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 2.3624 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 -2.5899 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9154 0.3223 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6821 -1.7023 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5039 -0.4652 -2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 2.3060 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6553 2.7086 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 -2.4882 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9977 1.9229 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9674 -2.0991 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7290 -1.1496 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6299 -0.0957 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9101 -1.3499 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8019 0.3716 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 22 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 12 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(7S)-7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
4.2 InChl
InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
4.3 InChlKey
OZPFIJIOIVJZMN-SFHVURJKSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3(CCN4C3=CN=C4)O
4.5 lsomeric SMILES
CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)[C@]3(CCN4C3=CN=C4)O
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
