3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-2.4562 -2.6898 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 2.7179 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6126 3.4354 1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 0.2513 -0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -0.7334 -0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8317 0.4927 -0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0675 -1.6539 0.5215 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8721 -0.2984 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1388 0.5070 -0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8368 1.3016 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 1.6288 -0.9877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9840 -0.0193 -1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 -2.1606 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -1.7142 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9354 -0.9956 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 1.2783 0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4368 1.4105 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 2.5928 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4643 1.5142 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -0.4070 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4002 0.4450 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3455 -1.6026 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6380 -0.7469 -1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -2.5238 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 -2.0300 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 -1.3194 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3559 -1.1785 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1951 0.2795 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -0.1954 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 2.2305 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 0.7180 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 1.9671 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5579 -0.5304 -2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5614 0.8280 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8840 -2.7829 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7587 -2.7974 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -1.0145 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1722 -2.0299 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5135 -0.4671 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 -1.3822 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 0.8294 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9704 2.2518 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 0.8824 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 1.8340 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0500 2.2013 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 2.0249 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -0.8030 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 0.3104 1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 0.6493 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 1.3194 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 -1.2485 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -2.1874 2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7192 -0.9585 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3865 -0.4559 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 -2.6659 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6348 -3.5113 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1515 -1.8875 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 -2.8178 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,4aR,5R,8aR,9aR)-3-(azepan-1-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
4.2 InChl
InChI=1S/C21H33NO3/c1-20-7-6-8-21(14-24-21)18(20)11-15-16(19(23)25-17(15)12-20)13-22-9-4-2-3-5-10-22/h15-18H,2-14H2,1H3/t15-,16-,17-,18-,20-,21+/m1/s1
4.3 InChlKey
ZSUPEDHHNCWLCU-DOVHUEEUSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4CN5CCCCCC5)CO3
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
