3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
2.1842 -1.9641 -0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 0.3853 2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 -0.5134 -0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6904 -1.1745 0.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7432 -0.1110 0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5667 0.4235 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -1.5296 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 1.0705 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 1.2849 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5727 -1.9690 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9509 1.9873 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 -0.8364 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -1.9991 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 -0.1264 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 1.1704 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2939 2.2079 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 1.6938 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0399 0.1183 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -1.8461 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -0.5730 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3108 1.0694 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -0.0953 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 2.1311 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -2.7639 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9363 -2.4209 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9031 2.8091 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 1.4339 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 2.4279 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -2.3987 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7409 -0.1551 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 -1.2752 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 -2.7191 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3021 -1.7538 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5325 -0.3673 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 -0.7688 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 2.6663 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8687 2.9978 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5834 1.8189 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8068 2.4880 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 2.1028 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 0.9158 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 5 1 0 0 0 0
2 34 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 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 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 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,6S)-3-methyl-6-(6-methylhepta-1,5-dien-2-yl)cyclohex-3-ene-1,2-diol
4.2 InChl
InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,13-17H,3,5,7,9H2,1-2,4H3/t13-,14+,15+/m0/s1
4.3 InChlKey
RTMOFOADIFIRSF-RRFJBIMHSA-N
4.4 Canonical SMILES
CC1=CC[C@H]([C@H]([C@@H]1O)O)C(=C)CCC=C(C)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
