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
-1.5072 -3.9360 2.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 1.2247 -1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1036 -2.2587 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2166 1.1110 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 3.0263 1.6682 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 -2.1542 0.1862 N 0 0 2 0 0 0 0 0 0 0 0 0
2.5967 -0.4623 -0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 -0.4921 -1.5056 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 -0.9884 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 -0.4902 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7701 -1.4958 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -2.7940 -0.7615 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8704 -1.8884 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -3.8112 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 0.0315 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 -3.0751 1.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0201 -1.8303 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 -1.0058 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 0.4527 -2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7579 0.0180 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 1.1362 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 1.0293 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9338 -0.0501 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 2.4594 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 0.4482 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1754 1.9724 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.8931 2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 1.9043 1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 3.0948 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 1.0834 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 2.4068 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 2.1766 -2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9122 2.2637 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 -1.1816 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4790 0.4932 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 -2.5358 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -1.3546 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4760 -3.2932 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -0.9558 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2198 -1.8292 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 -4.1516 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0590 -4.7017 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -2.7172 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -1.3406 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8160 -1.9088 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 -0.0699 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 1.1922 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1199 -4.6904 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 -0.8311 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 3.0093 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 -0.5766 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6882 2.7852 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 0.8403 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9716 2.6383 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7751 4.1257 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1120 0.4918 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6485 2.0885 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9758 2.0882 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5195 3.1548 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4380 2.9112 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 1.4015 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6375 1.9767 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 48 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 31 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 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 14 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 49 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8aS)-7-hydroxy-1'-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
4.2 InChl
InChI=1S/C25H29N3O5/c1-32-20-9-7-17(8-10-20)12-27-23(30)21-11-19(29)14-28(21)25(24(27)31)15-26(16-25)13-18-5-3-4-6-22(18)33-2/h3-10,19,21,29H,11-16H2,1-2H3/t19-,21+/m1/s1
4.3 InChlKey
YHMOPANFHIEPSO-CTNGQTDRSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CN2C(=O)[C@@H]3C[C@H](CN3C4(C2=O)CN(C4)CC5=CC=CC=C5OC)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
