3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
5.1360 0.2325 0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 0.8835 1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5531 0.7702 -0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5475 0.1545 0.2686 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9322 -0.1783 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0809 0.8784 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 1.6065 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4860 -0.8624 -0.3218 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3558 -1.6395 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 2.2951 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 2.6333 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 0.0246 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 -2.6370 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9236 -2.3001 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 0.6061 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 0.8578 1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -0.5762 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -3.2261 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 -0.2613 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 0.0072 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 -0.0685 0.9456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2453 0.3235 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4494 0.4763 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7186 -0.1473 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 1.6562 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2393 1.9056 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5322 -0.7553 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2821 -1.8820 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5622 -1.7898 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 3.0542 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 2.3875 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4159 2.7214 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 3.6200 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 0.7604 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -0.9623 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 0.1941 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 -2.6299 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 -3.6480 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 0.5265 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 -0.3170 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9411 1.4189 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6491 1.5016 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 -0.1466 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 1.2327 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 -0.6535 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7648 -3.0273 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -4.2277 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 -0.1935 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 -1.0725 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 0.4443 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1219 0.5715 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 51 1 0 0 0 0
3 23 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 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H28O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7-8,12,15-16,18,22H,1,5-6,9-11H2,2-4H3/b8-7+/t15-,16-,18?,20+/m0/s1
4.3 InChlKey
KJUPGEKTXQYTSU-AKHYNURPSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2C=CC3=CC(=O)OC3O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CC(=O)OC3O)(C)C
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
