3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.3663 -0.0950 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -0.5859 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9136 1.0224 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1766 -0.1204 0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1865 -0.8161 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1642 1.3416 0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4320 -0.0195 -0.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0465 2.1234 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3584 1.4278 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 -2.2875 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -0.9385 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4384 2.1371 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -3.0766 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -2.3931 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6737 -0.0443 -1.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 3.2360 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 2.7230 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3194 -3.0271 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7713 0.0438 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 -0.6511 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -0.8635 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 1.2707 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 3.1333 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0247 2.2274 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 2.0878 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4894 1.4325 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -2.7694 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 -2.3457 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 -0.5360 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3081 -0.8757 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 1.4995 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 -3.1582 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9620 -4.0982 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1687 -0.9735 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 0.7842 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7499 0.0309 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4841 -1.0000 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7219 2.8150 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8333 3.9697 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5757 3.7788 1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1336 2.0003 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3495 3.1335 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 3.5703 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 -2.5182 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -4.0707 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7420 -0.6080 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8386 -0.1469 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9632 -1.6879 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 37 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 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 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 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
19 20 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,4S,4aR,8aR)-4a-hydroxy-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C17H28O3/c1-11(2)14-8-9-16(5,20-13(4)18)15-7-6-12(3)10-17(14,15)19/h11,14-15,19H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+/m0/s1
4.3 InChlKey
VFQTZHSGAKUHKS-MWDXBVQZSA-N
4.4 Canonical SMILES
CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)OC(=O)C
4.5 lsomeric SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@]1(CC(=C)CC2)O)(C)OC(=O)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
