3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
7.3493 -1.7024 -0.8152 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 5.7696 0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2260 -1.6785 2.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7220 -3.0701 1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 2.7410 0.4794 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6432 -0.4744 0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 1.7522 -0.5167 N 0 0 1 0 0 0 0 0 0 0 0 0
0.7435 1.3627 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 3.3621 0.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1197 0.6885 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7177 0.4282 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3718 1.1829 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 3.6299 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 3.1769 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 4.8230 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1357 5.0317 -0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6943 -0.9626 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7087 1.5651 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -1.8813 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 0.1583 -1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 -1.4203 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 -3.1939 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7738 -0.3679 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 -0.6186 -2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7939 -2.2718 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1558 -4.0454 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 -1.6709 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7109 -1.9216 -2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 -3.5845 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 -2.4478 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -2.2194 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6854 -2.1406 3.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6908 2.9715 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3256 0.4589 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 1.2113 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1211 0.8614 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 -0.0246 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 0.1128 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 1.6455 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 3.4364 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6658 3.5210 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3772 3.5899 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 3.7427 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 5.5112 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 5.0035 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 5.5829 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2355 -1.5362 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2479 -0.1535 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 1.8602 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 2.2148 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8701 6.6316 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 -0.3964 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 -3.5650 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 0.2556 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 -0.2224 -3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8622 -5.0673 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6854 -2.5267 -3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0956 -4.2592 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6204 -3.4659 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -1.6207 4.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 -3.2163 3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7471 -1.9081 3.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 31 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 52 1 0 0 0 0
22 26 2 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 28 2 0 0 0 0
24 55 1 0 0 0 0
25 29 2 0 0 0 0
26 29 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[[(7R,8aS)-1'-[(3-chlorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
4.2 InChl
InChI=1S/C25H30ClN3O3/c1-32-24(31)20-6-2-4-18(8-20)11-27-13-22-10-23(30)14-29(22)25(15-27)16-28(17-25)12-19-5-3-7-21(26)9-19/h2-9,22-23,30H,10-17H2,1H3/t22-,23+/m0/s1
4.3 InChlKey
UZGCTYVIXFQYCH-XZOQPEGZSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=CC(=C1)CN2C[C@@H]3C[C@H](CN3C4(C2)CN(C4)CC5=CC(=CC=C5)Cl)O
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
