3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-3.9140 -0.2027 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 -1.4734 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7457 -1.1012 -2.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9096 -2.5399 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1098 0.9007 0.0560 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0485 1.1051 1.0736 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3818 1.1207 0.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1026 -0.0366 0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2925 0.0462 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 -0.2523 0.0449 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7987 -0.0810 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5811 2.1186 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 0.1844 0.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6615 2.1861 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3866 -0.1661 -0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6606 3.3368 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 3.0245 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 -0.7786 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 -0.6808 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 0.3151 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7436 -0.7644 0.4064 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5539 -0.3244 0.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1759 -0.7359 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 -2.1446 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 -1.5767 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5546 -2.0148 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 0.5352 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 2.0654 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 1.4772 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8464 -1.0207 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 0.3587 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -0.9334 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7838 -0.9954 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1177 -1.0104 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 0.7649 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5456 1.6874 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6053 2.5081 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8803 1.2330 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 2.0139 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 2.7841 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5902 0.4439 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1235 4.1024 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 3.7825 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2177 3.9767 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5871 2.5288 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 -0.9173 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -0.1250 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 -0.2575 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0535 -1.6829 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -0.0776 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 1.4048 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 0.1343 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0153 -0.5889 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8686 -2.5936 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -2.8366 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5338 -2.0787 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9824 -2.9234 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4534 -2.0399 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8681 -2.0487 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 0.7668 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 0.0153 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7082 1.4795 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 23 2 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 24 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
22 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S)-5-[(3S,9R,9aS)-9-[(1R)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
4.2 InChl
InChI=1S/C22H35NO4/c1-4-15(19-11-13(2)21(24)26-19)16-7-5-6-10-23-17(16)8-9-18(23)20-12-14(3)22(25)27-20/h13-20H,4-12H2,1-3H3/t13-,14-,15+,16+,17-,18-,19+,20-/m0/s1
4.3 InChlKey
JPIFQMSMUJHUBQ-PUMREPPUSA-N
4.4 Canonical SMILES
CC[C@H]([C@H]1CCCCN2[C@H]1CC[C@H]2[C@@H]3C[C@@H](C(=O)O3)C)[C@H]4C[C@@H](C(=O)O4)C
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
