3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-0.7475 -1.5128 1.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5888 1.2767 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5853 0.3828 0.6475 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0929 0.7055 -0.7980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7833 -0.7804 -1.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7959 -0.3708 0.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6580 -0.7428 0.9835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7293 -0.8066 -1.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5374 -1.6690 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 1.1475 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -0.2206 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 0.0264 0.5869 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5218 1.5316 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6292 0.3320 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 1.8417 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9152 -1.6950 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -1.1297 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9172 1.6834 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -0.9809 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -1.2852 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 -0.0406 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 -1.9959 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9782 -2.5853 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 2.1719 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8759 1.2058 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -1.0334 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1251 0.5461 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 -0.0418 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 2.2448 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4616 2.0888 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 1.1661 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5185 0.9437 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 -0.4823 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7399 1.8757 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 1.7660 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6968 2.8266 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0830 -2.5129 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8658 -1.4799 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8026 -1.1621 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0372 1.7783 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 2.6632 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6529 0.9822 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 39 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 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 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,4S,7R,8S,10R)-4-methoxy-1,2-dimethyltetracyclo[6.5.0.02,10.03,7]tridec-5-en-3-ol
4.2 InChl
InChI=1S/C16H24O2/c1-14-8-4-5-10-9-12(14)11-6-7-13(18-3)16(11,17)15(10,14)2/h6-7,10-13,17H,4-5,8-9H2,1-3H3/t10-,11-,12+,13+,14+,15+,16+/m1/s1
4.3 InChlKey
GPHREGVQROBXIU-FZPJYUBYSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@H]3[C@@]1([C@@]4([C@@H]([C@@H]2C3)C=C[C@@H]4OC)O)C
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
