3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.2052 -0.0068 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2825 -3.0575 0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 -1.7552 2.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 0.1697 -0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4568 0.7038 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6209 -0.1367 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0800 0.8942 -1.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4503 -1.6642 -0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0798 -1.3389 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 -2.1434 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 2.1275 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 0.2231 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2706 0.5279 -0.3606 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5988 2.1675 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 1.5641 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 1.2384 -2.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 1.7088 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6608 -1.9629 -1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 2.6291 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 -0.5952 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4788 -2.4462 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4641 4.0964 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4898 -1.6502 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1442 -0.0417 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0052 -1.2514 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 0.3055 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 0.6296 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 0.1807 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 -1.7511 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -1.5438 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 -3.2038 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 -2.0880 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 2.6551 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 2.8576 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8603 -0.0197 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -0.3524 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9683 1.0194 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1048 2.8994 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 2.3293 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 1.1421 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 0.3641 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 1.5367 -3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 2.0647 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9057 1.9771 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 1.8629 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9494 -1.4393 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 -1.6693 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5579 -3.0354 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5128 4.4057 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8967 4.7082 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 4.3190 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0242 -2.4526 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1842 -1.2021 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6785 -2.1245 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6847 -0.8492 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8155 0.6574 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 0.4815 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 21 3 0 0 0 0
3 25 3 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 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 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 19 2 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 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,4aR,8aS)-4-[(2R,5S)-5-(2-cyanopropan-2-yl)-2-methyloxolan-2-yl]-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile
4.2 InChl
InChI=1S/C22H32N2O/c1-15-6-7-17-16(12-15)18(8-10-21(17,4)14-24)22(5)11-9-19(25-22)20(2,3)13-23/h12,16-19H,6-11H2,1-5H3/t16-,17+,18-,19+,21+,22-/m1/s1
4.3 InChlKey
FRDQXBQPFABSCA-ZEXGJKEESA-N
4.4 Canonical SMILES
CC1=C[C@@H]2[C@H](CC1)[C@](CC[C@H]2[C@]3(CC[C@H](O3)C(C)(C)C#N)C)(C)C#N
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
