3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.4540 -0.8838 -1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 1.9264 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 -1.7256 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -2.0569 -0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4870 -1.5816 -0.2346 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5842 1.7989 -0.1529 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5469 0.6289 0.0713 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0899 -1.8341 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -0.8409 0.9613 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3941 -0.4373 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 0.4579 0.6478 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3226 2.0098 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9577 1.5605 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -3.2035 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0615 0.1940 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6866 2.5608 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 0.1872 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1174 1.2393 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -2.1610 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 0.3316 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9298 -2.5086 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 -2.1847 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1898 -0.5902 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 -0.5090 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -0.1517 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 0.8543 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 1.5615 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 3.0887 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 1.2683 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 2.4528 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 -3.3108 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -3.0556 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 -4.1421 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -0.7822 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7156 2.5825 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0657 2.0993 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3612 3.5975 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 -2.4951 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 -0.1975 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -0.4516 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 1.1924 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0476 1.0276 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3517 1.2313 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 2.2527 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 9 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 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
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 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 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,6S,7S,8R,11S)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
4.2 InChl
InChI=1S/C15H26O3/c1-9(2)10-5-7-14(3)11(17-14)6-8-15(4)13(18-15)12(10)16/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15-/m1/s1
4.3 InChlKey
CZZAIHWBOUXBPS-SPJHXALWSA-N
4.4 Canonical SMILES
CC(C)[C@H]1CC[C@]2([C@H](O2)CC[C@@]3([C@H]([C@H]1O)O3)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
