3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.5016 -2.5739 0.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 2.0032 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -1.0329 -0.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4041 -1.7837 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 0.4662 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -1.2339 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1181 0.0302 0.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8593 -1.4765 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 0.7513 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 -1.6352 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0913 -0.3202 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 1.4574 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6659 1.1180 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 0.3172 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 2.9308 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 1.0007 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0651 -0.0186 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 -2.8682 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2564 -1.5232 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9512 -1.0170 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9187 0.3924 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -1.9825 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -1.9124 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3337 0.4393 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 1.8206 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 -1.5483 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 -2.7019 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -1.1335 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 -0.4546 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 -0.5525 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9060 -3.1465 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 3.3466 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 3.1505 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 3.4752 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 1.9709 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4006 0.3881 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 1.1778 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1020 0.1963 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 -0.5123 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 31 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 12 2 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1
4.3 InChlKey
MROVETGJOLYNJI-KCPJHIHWSA-N
4.4 Canonical SMILES
CC1=C2CC(CCC2(C(CC1=O)O)C)C(=C)C
4.5 lsomeric SMILES
CC1=C2C[C@@H](CC[C@]2([C@@H](CC1=O)O)C)C(=C)C
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
