3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
1.3678 -2.8500 0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8951 0.7503 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4718 -0.6491 -0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 -0.7254 -0.5669 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8272 0.8399 -0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3757 0.7257 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -1.5949 0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2174 -0.6756 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 0.1497 1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2050 -1.0192 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3132 1.5889 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2042 1.5058 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 -1.8986 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 -0.3034 0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4215 -0.7598 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1899 1.6654 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 0.7048 -1.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 0.3983 2.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9609 0.4533 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4322 1.6940 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8946 -1.0776 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 1.2946 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 -0.6982 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9185 -1.4404 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 -0.7545 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 -1.8435 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5839 2.6481 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 1.2419 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 2.3108 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 1.7856 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -2.7868 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 -2.1824 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 -1.1442 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9630 0.0762 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -1.1085 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 1.6288 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 1.4135 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0837 2.7024 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 1.7036 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0019 0.3885 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4236 0.0299 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8844 -0.5059 3.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 0.7015 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1697 1.1862 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6490 -3.2436 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6286 2.0969 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7561 2.4324 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2812 1.4482 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 14 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 7 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 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
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
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 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
(1-hydroxy-4,4,8-trimethyl-9-tricyclo[6.3.1.02,5]dodecanyl) acetate
4.2 InChl
InChI=1S/C17H28O3/c1-11(18)20-14-6-8-17(19)10-16(14,4)7-5-12-13(17)9-15(12,2)3/h12-14,19H,5-10H2,1-4H3
4.3 InChlKey
LRFYCTLMXJJJHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(CC1(CCC3C2CC3(C)C)C)O
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
