3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.6657 0.0084 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -3.0136 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 -2.1365 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 0.5446 0.7042 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6115 0.5147 -0.3433 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5068 1.5463 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 1.8817 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9178 -0.8856 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.1616 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1482 2.2652 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 1.8522 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 1.1689 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9687 1.3574 -0.5129 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1452 -2.1666 -0.0492 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3434 -1.7473 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 -0.9156 0.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9614 -1.1863 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 0.1539 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5236 -1.0462 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4023 1.4520 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -2.9723 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1182 0.3379 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9869 2.8251 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -0.2095 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 1.8021 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2176 2.6269 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -0.7832 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -1.5207 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 0.9163 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 3.0855 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 1.4366 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 2.9378 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 2.1373 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0408 1.3474 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 0.5353 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8926 1.9450 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7544 -0.5099 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 -1.1374 1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9870 -1.5545 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -1.9520 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1203 1.1438 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9977 -0.1427 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -0.5513 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -1.6688 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8886 -1.4919 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8693 -3.8370 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5426 -3.3816 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -2.3680 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 0.4091 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 -3.8247 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4399 3.3988 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0383 2.7942 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 3.3616 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 50 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6S,7S,10S,11S)-10-hydroxy-7,10,14-trimethyl-6-propan-2-yl-15-oxatricyclo[9.3.1.03,7]pentadeca-3,13-dien-9-one
4.2 InChl
InChI=1S/C20H30O3/c1-12(2)15-8-7-14-10-16-13(3)6-9-18(23-16)20(5,22)17(21)11-19(14,15)4/h6-7,12,15-16,18,22H,8-11H2,1-5H3/t15-,16+,18-,19+,20+/m0/s1
4.3 InChlKey
LYULCTGPWDMVAO-KRFUXDQASA-N
4.4 Canonical SMILES
CC1=CC[C@H]2[C@](C(=O)C[C@]3([C@@H](CC=C3C[C@H]1O2)C(C)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
