3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
3.0348 -0.4422 1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9447 1.0567 1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0549 -4.4785 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 2.0951 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6670 0.6723 -0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 2.1700 -0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0190 2.8290 -1.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -0.0977 0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6533 -1.2951 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 0.9075 0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4089 0.2448 -0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2045 -1.3327 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0256 0.7404 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 -1.9199 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -2.0204 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1899 1.9276 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 0.1600 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7358 -2.9432 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7307 -3.0406 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 1.3609 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 0.5752 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2428 -3.5604 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9183 1.8161 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 1.0303 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 1.6508 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6460 1.8941 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 0.5003 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -2.2637 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5964 -1.2781 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -1.5218 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -1.6769 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7970 -1.0412 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 1.9080 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 0.2892 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0653 -0.9086 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7163 0.6866 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 -3.3463 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0735 -3.5111 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0389 1.4982 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3567 0.1127 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6954 3.7627 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9800 2.6064 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3614 2.2986 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 0.8728 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 2.3067 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7644 0.8289 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1798 2.4440 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 16 2 0 0 0 0
7 16 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 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
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,6R,6aR)-2-amino-3a,6a-dihydroxy-6-(4-methoxyphenyl)-3-methylspiro[4,6-dihydrocyclopenta[d]imidazole-5,4'-cyclohexa-2,5-diene]-1'-one
4.2 InChl
InChI=1S/C19H21N3O4/c1-22-16(20)21-19(25)15(12-3-5-14(26-2)6-4-12)17(11-18(19,22)24)9-7-13(23)8-10-17/h3-10,15,24-25H,11H2,1-2H3,(H2,20,21)/t15-,18+,19-/m1/s1
4.3 InChlKey
OWRWJUULTJMLFO-AYOQOUSVSA-N
4.4 Canonical SMILES
CN1C(=N[C@@]2([C@]1(CC3([C@H]2C4=CC=C(C=C4)OC)C=CC(=O)C=C3)O)O)N
4.5 lsomeric SMILES
-
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
