3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-1.0854 3.3316 -0.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 3.9838 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 -0.0674 -0.1395 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.0634 0.1556 0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8010 -0.7515 0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4903 1.1605 -0.8573 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6815 2.0768 -0.6613 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6419 1.6415 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8451 -0.3215 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 1.6314 0.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0115 -0.0936 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2025 -2.2066 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8216 -0.1437 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 -1.5692 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 -2.4881 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9212 1.3654 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 3.1091 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 -0.3799 -0.6817 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7469 -3.1822 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -0.7072 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 -1.9065 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -2.2269 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 -2.6378 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 0.2337 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0201 -0.0074 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 -0.6612 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 1.3995 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 2.2182 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 1.8511 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 2.2916 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0373 -0.9623 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3290 -0.5172 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 1.2689 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 0.2521 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9296 0.4963 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 -1.1845 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1862 0.0542 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 0.4891 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9716 -1.6876 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 -1.8818 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 -2.3551 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 -3.5305 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 1.8588 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 1.8370 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 0.0190 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0632 -2.9699 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 -4.2148 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 -0.5311 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 -0.3239 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6739 -2.1934 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -2.2644 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -2.6315 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 -2.6726 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 -2.4176 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 -3.7205 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -0.1497 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 1.3191 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3535 -1.0455 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9543 0.2584 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8077 0.6100 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
8 29 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 16 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 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
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 45 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 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 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,4aR,8aR,9aR)-3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C22H35NO2/c1-4-16-9-5-6-11-23(16)14-18-17-12-19-15(2)8-7-10-22(19,3)13-20(17)25-21(18)24/h16-20H,2,4-14H2,1,3H3/t16-,17+,18+,19+,20+,22+/m0/s1
4.3 InChlKey
BYMRGAVEJANVRN-ZJGVECAJSA-N
4.4 Canonical SMILES
CC[C@H]1CCCCN1C[C@@H]2[C@H]3C[C@@H]4C(=C)CCC[C@@]4(C[C@H]3OC2=O)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
