3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
1.8296 2.7295 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 2.4899 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 -2.9943 -0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -3.7831 -0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -0.7834 -0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 1.1748 -1.5323 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1764 1.5497 -0.4829 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8125 -0.1452 -0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4144 0.1940 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 2.2089 -1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 2.5201 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 3.8139 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9469 0.0927 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 4.1231 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8949 2.7787 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 3.6320 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4876 1.3762 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -2.1656 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 -0.9680 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5127 1.5983 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 -2.6842 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 -0.7481 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0385 0.5358 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6345 -3.4809 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 -2.4837 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 -3.1723 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4384 -4.0461 -2.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9824 -3.3626 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 0.9882 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 1.9801 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 -0.7677 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 -0.0564 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 0.1572 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 3.1535 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 1.8818 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 2.1150 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3982 3.4734 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 4.2951 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7902 4.8125 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 4.1690 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 1.9247 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 2.5663 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 3.2375 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 4.6017 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1517 -1.9849 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9116 2.5984 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 -1.5814 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8397 0.7077 2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 -1.9179 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -3.3440 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8584 -4.9722 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 -4.2723 -2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 -4.4249 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8786 -2.8373 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 -2.9784 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 18 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 18 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
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 32 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 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-(2,5-dimethylfuran-3-yl)methanone
4.2 InChl
InChI=1S/C23H27NO4/c1-14-9-19(15(2)28-14)23(25)24-10-17(12-26-11-16-7-8-16)20-13-27-21-6-4-3-5-18(21)22(20)24/h3-6,9,16-17,20,22H,7-8,10-13H2,1-2H3/t17-,20-,22-/m0/s1
4.3 InChlKey
APIZTDFGPUBCNM-XJABCFGWSA-N
4.4 Canonical SMILES
CC1=CC(=C(O1)C)C(=O)N2C[C@H]([C@H]3[C@@H]2C4=CC=CC=C4OC3)COCC5CC5
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
