3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.0553 0.2064 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9768 0.7923 -1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1245 -0.3539 -2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -0.0402 0.8404 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8315 -0.3243 -0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2880 -0.5585 0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1658 0.4053 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 1.4793 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 -0.2882 2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8488 -1.8384 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 1.8908 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 2.0855 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 -2.0224 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 -0.7833 1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 0.9427 0.4919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7855 0.9979 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -2.5527 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 0.3800 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4618 -0.2332 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -2.9021 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 0.2207 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 2.3306 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 0.1660 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 0.0944 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 2.0204 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0834 1.6876 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7426 -1.0628 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -0.2157 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -2.0129 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 -2.3199 -0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0797 2.3757 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3852 2.4251 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 1.6654 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6802 3.1599 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6987 -0.5010 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 -0.5453 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -1.8713 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 1.8592 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6661 1.0732 2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 -3.5882 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 0.7942 -3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 -0.6367 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 0.9761 -2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 -0.1956 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 0.2982 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 -1.2755 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2602 0.7439 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4653 -0.8000 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6296 -3.0288 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4443 -2.5113 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -3.9135 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3175 2.9252 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0764 2.8898 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2462 2.2803 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2272 0.7765 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 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 14 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 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
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 38 1 0 0 0 0
16 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 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
4.2 InChl
InChI=1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18-,19-,20+/m0/s1
4.3 InChlKey
XLWWERNKTLITEF-MVJPYGJCSA-N
4.4 Canonical SMILES
CC1=CCC2C(CCCC2(C13CCC(O3)(C)CC(=O)O)C)(C)C
4.5 lsomeric SMILES
CC1=CC[C@@H]2[C@@]([C@@]13CC[C@@](O3)(C)CC(=O)O)(CCCC2(C)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
