3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
3.5156 -0.6370 0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 -1.3730 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 1.1426 1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 1.6116 -0.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3566 0.3999 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1851 1.7036 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -0.8880 -0.1799 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3492 2.9067 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 1.0540 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 0.3407 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -1.3921 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0338 -2.1652 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -2.0099 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -1.0369 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.8694 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 -2.4521 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 -0.2107 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 2.2901 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -0.1539 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 1.5580 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 0.7051 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 0.1540 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1153 1.2794 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1374 2.7530 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9797 -1.6744 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 3.7808 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 2.9049 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1392 3.0321 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1769 -1.1107 1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8675 -2.2170 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -3.1231 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -2.3290 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 -1.8818 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -3.5139 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 -0.3168 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 2.7090 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4868 2.4182 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1450 2.8734 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 0.9259 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -0.6859 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -0.3260 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 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
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,8R,9E)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one
4.2 InChl
InChI=1S/C16H22O3/c1-10-5-13(18-4)6-11(2)8-15-16(14(17)7-10)12(3)9-19-15/h6,9-10,13H,5,7-8H2,1-4H3/b11-6+/t10-,13-/m1/s1
4.3 InChlKey
JUFDIKOOORFASQ-WCXSNEHCSA-N
4.4 Canonical SMILES
CC1CC(C=C(CC2=C(C(=CO2)C)C(=O)C1)C)OC
4.5 lsomeric SMILES
C[C@@H]1C[C@H](/C=C(/CC2=C(C(=CO2)C)C(=O)C1)\C)OC
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
