3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.0737 -4.0854 -0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0778 -0.2237 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1808 1.8117 0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4401 -2.4080 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4245 0.1024 -0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5630 1.2669 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8842 0.4389 0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5883 2.3998 0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8047 1.4776 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5306 -1.2300 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 2.7174 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 -0.9721 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 0.7491 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 1.7749 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -1.8722 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8261 0.9283 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 3.7082 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4590 0.3254 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 -1.1967 1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 -3.3195 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.1884 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 0.6517 -0.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2837 -1.4134 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 -1.4430 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 -0.1616 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0728 2.0676 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 1.7867 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3297 1.0436 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8345 -1.1255 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5937 -1.7922 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 3.3862 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 3.2828 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -0.0871 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 1.5359 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 2.4091 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 0.9482 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 2.3871 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 0.8508 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 0.3430 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 1.9774 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 4.1830 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 3.5450 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 4.4241 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 1.1494 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8878 -0.4685 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7376 -2.2513 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2173 -0.8200 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3729 -0.6731 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5673 -3.7127 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7508 0.9495 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 -2.2427 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 2.4715 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 52 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 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 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,6R,7S,7aR)-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
4.2 InChl
InChI=1S/C20H28O4/c1-12-5-7-20(4)13(2)15(11-21)9-16(20)19(12,3)8-6-14-10-17(22)24-18(14)23/h10-12,16,18,23H,5-9H2,1-4H3/t12-,16-,18?,19+,20+/m1/s1
4.3 InChlKey
NZIQEPLIKSMSRT-XLBPYVILSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CC(=C2C)C=O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3O)CC(=C2C)C=O)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
