3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
2.1302 -2.4857 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 -2.5813 2.7416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 2.3562 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 1.1310 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 -1.7797 -0.4764 N 0 0 2 0 0 0 0 0 0 0 0 0
3.7336 -0.1473 -0.4225 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8138 -0.9945 -0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9343 -2.0175 -0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2240 -1.4567 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 0.8256 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7901 0.4733 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 -1.4956 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8864 2.3023 0.0119 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2917 0.4193 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1869 1.9051 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 2.8066 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4077 -0.5024 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -2.4558 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0177 -2.2317 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2347 2.6303 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -0.6340 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 -2.7237 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7051 0.1159 -0.6247 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1958 -2.0451 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8052 -0.8199 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3075 1.2349 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0090 3.5092 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 4.6613 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -0.9835 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6220 -2.8855 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 -2.2221 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -1.2669 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6901 -0.1544 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4003 0.4851 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -0.6795 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 2.8831 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 1.1578 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 1.9342 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8783 2.2861 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5227 2.8669 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 3.8264 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -0.7148 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0535 -1.3822 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0457 0.3017 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 -2.8880 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 -3.2994 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 3.7162 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 2.2492 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4865 2.2201 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1565 -0.9542 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9287 0.1078 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6752 -3.1513 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7206 -3.5562 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2017 0.5411 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7158 -1.7451 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9879 -2.7567 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4648 -0.2961 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 -1.1533 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 3.2894 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0144 3.7717 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 4.8816 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0474 4.4063 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 5.5614 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 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 8 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 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
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 26 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
27 28 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R)-1-[[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-3-carboxylate
4.2 InChl
InChI=1S/C23H35NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h11,15-18,20H,4-10,12-14H2,1-3H3/t15-,16+,17+,18+,20+,23+/m0/s1
4.3 InChlKey
XQDHJGCDKQBSMO-CPJZWETASA-N
4.4 Canonical SMILES
CCOC(=O)[C@@H]1CCCN(C1)C[C@@H]2[C@H]3C=C4[C@H](CCC[C@@]4(C[C@H]3OC2=O)C)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
