3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
0.8745 3.4808 -0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 0.3983 0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 -1.2717 0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9587 0.0576 0.3034 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5244 -0.1489 0.4414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7433 -2.1302 -1.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0299 -1.0687 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2449 -2.3677 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -0.9095 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 1.0996 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 1.1936 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 -2.0837 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 -0.7698 1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0539 -3.4823 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3771 2.3984 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -0.1298 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 2.3460 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 1.2226 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 0.2322 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 0.9790 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -0.0977 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 1.0520 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6321 0.5123 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -1.5694 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 -1.3299 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 -0.5318 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6533 -2.9112 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -3.0154 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 -0.3900 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 -1.8226 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 1.3722 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9296 0.7331 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 -2.7079 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 -1.4409 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -2.7901 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4350 -1.7573 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -0.1289 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9411 -0.9203 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -4.1230 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5498 -4.0242 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9909 -3.3635 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5166 0.8056 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0876 -0.7039 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3199 3.2726 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 0.4148 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2472 2.1588 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 1.1317 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 1.4144 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7940 -0.6511 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9882 1.5086 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 2 0 0 0 0
11 18 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 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 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 21 2 0 0 0 0
20 22 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7R,8S,8aS)-8-[2-(furan-3-yl)ethyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H28O2/c1-14-5-8-20(4)15(2)11-17(21)12-18(20)19(14,3)9-6-16-7-10-22-13-16/h7,10-11,13-14,18H,5-6,8-9,12H2,1-4H3/t14-,18+,19+,20+/m1/s1
4.3 InChlKey
LZGGEDPKFAGFRM-DPZWOIPNSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CCC3=COC=C3)CC(=O)C=C2C)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
