3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.4079 -0.4879 0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9983 -0.4149 1.9765 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6248 0.5558 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5331 0.9015 -1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 0.6441 -0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6604 -0.6631 0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8959 1.8485 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -0.8221 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3892 0.7720 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 0.3915 0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3958 1.7217 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -1.8800 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1201 0.6410 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -0.4226 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5341 -1.7416 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 0.2529 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3940 -3.2480 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4746 0.1654 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7984 0.2032 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 0.2277 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 0.0723 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5430 1.1524 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9802 0.1302 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -0.5454 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5248 2.7815 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 1.9455 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -0.9917 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5603 -1.7163 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 0.8663 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 1.6994 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8949 0.4216 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 2.5547 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5716 1.8582 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 -0.2179 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 1.5454 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1392 0.6151 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -0.2997 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 -2.6267 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -3.3765 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 -4.0439 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -3.3969 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 0.2602 -2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8414 0.0985 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5537 -0.9167 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 -0.4826 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 1.0946 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3448 1.0427 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 2.1541 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 1.1051 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8042 -0.0466 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0321 -0.6311 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 24 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 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 16 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 15 2 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 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
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2R,4aS,6R,8aR)-4a,8-dimethyl-6-(2-methylpropanoyloxy)-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C19H28O4/c1-11(2)18(22)23-15-8-12(3)16-9-14(13(4)17(20)21)6-7-19(16,5)10-15/h8,11,14-16H,4,6-7,9-10H2,1-3,5H3,(H,20,21)/t14-,15+,16+,19+/m1/s1
4.3 InChlKey
SNTYLECWKMEVEL-DRMAHVMPSA-N
4.4 Canonical SMILES
CC1=C[C@@H](C[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C)OC(=O)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
