3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
3.8448 -0.8478 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2315 1.4754 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 0.8844 -1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 -1.2715 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0456 -1.9270 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 -1.5545 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 0.2412 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -1.6204 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5837 -0.1827 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 -1.8953 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5901 -0.8037 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5293 0.6410 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8753 1.1446 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 0.2817 0.4077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2998 0.6708 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7338 2.6446 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 1.3604 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 0.7586 1.8544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0066 -1.5675 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 -3.0150 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 -2.6298 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 -1.2565 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1499 -1.8760 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -2.2726 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 -2.9715 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 -1.4436 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2300 -1.7648 1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 -1.1874 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 -0.9292 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 1.6691 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0057 3.0155 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 2.9972 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 3.1192 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 1.6424 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 2.2647 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 0.9790 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 1.6631 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 -0.0223 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7584 -0.5638 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 1.6087 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 39 1 0 0 0 0
2 15 2 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h8,16,18H,4-7,9H2,1-3H3/t14-,15+/m1/s1
4.3 InChlKey
FPOORCYPPCUIJT-CABCVRRESA-N
4.4 Canonical SMILES
CC1=C2C=C(CC[C@@]2(CCC1=O)C)[C@](C)(CO)O
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
