3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
1.8829 -0.9151 -2.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 0.1803 0.5881 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0525 -0.5376 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6210 1.6115 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3040 0.3561 0.3878 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5146 -0.6680 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 2.2448 0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8594 2.4481 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 -1.9218 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1456 1.7904 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3451 -2.1627 0.7117 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9538 -2.4411 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8774 1.4022 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 -0.0893 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 -0.2264 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -0.7496 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 3.6980 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 -3.0350 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9640 -0.8113 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1726 -0.2958 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 1.1879 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4609 -1.0654 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8832 0.3112 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 1.5480 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 0.4303 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6845 2.2348 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7962 3.4404 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 2.6010 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -2.6777 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -1.8731 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 2.4000 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1643 1.7969 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -2.4796 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 -1.9736 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 -3.5166 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 1.7962 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 1.6420 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 -0.2693 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 -1.2343 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4706 0.3978 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 4.0624 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1582 4.3590 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 3.8017 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -4.0917 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 -2.8069 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -2.9356 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -1.8867 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 1.6168 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3857 1.7795 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 1.3231 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8940 -0.9583 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 -2.1338 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1829 -0.7055 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 3 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 23 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 14 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 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 12 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,4S,6aR,7S,9bS)-1,4,7-trimethyl-9-(2-methylprop-1-enyl)-1,2,3,4,5,6,6a,7,8,9b-decahydrophenalene-3a-carbonitrile
4.2 InChl
InChI=1S/C21H31N/c1-13(2)10-17-11-15(4)18-7-6-16(5)21(12-22)9-8-14(3)19(17)20(18)21/h10,14-16,18,20H,6-9,11H2,1-5H3/t14-,15-,16-,18+,20-,21-/m0/s1
4.3 InChlKey
RZOWSZJNZPHIJY-XDBTUQKASA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@]2([C@H](CC[C@H]3[C@H]2C1=C(C[C@@H]3C)C=C(C)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
