3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 0 0 0 0 0 0999 V2000
-0.1452 2.1649 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -0.4287 3.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8656 -2.1275 -3.2859 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3724 -1.7980 -1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 -2.0682 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5026 0.8522 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2012 -1.5747 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2283 -0.3557 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 -0.9060 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 0.4455 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -3.0859 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -2.8036 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 1.4737 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3300 1.8977 -2.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 -1.1890 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2329 1.4525 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6443 -0.1769 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9924 1.1464 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 -0.5283 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2304 3.3499 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8122 -0.6427 2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -0.7530 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1351 4.0215 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 -1.0923 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -0.9819 3.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 3.1026 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 -1.2066 2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 3.7686 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0944 -1.3268 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6514 2.8441 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0010 -1.6240 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2236 -1.8497 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 -1.3326 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7983 -2.3758 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2712 -0.0957 -1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 -0.6119 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 -3.6174 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 -2.5908 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -3.8502 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0859 -2.1254 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2474 -3.2668 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 -3.6024 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 0.7998 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9491 2.4032 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 1.7163 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 2.8611 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 1.5464 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2861 2.0962 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 -2.2229 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5344 2.4881 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 4.0310 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 3.1351 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 -0.6355 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 4.2876 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 4.9502 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2060 -1.0748 4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 2.1729 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 2.8311 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 -1.4711 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0867 -0.5543 4.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5528 4.6884 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8461 4.0526 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 -1.2605 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7308 1.9319 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 2.5577 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 3.3433 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -1.7294 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6450 -2.2861 -3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 60 1 0 0 0 0
3 32 1 0 0 0 0
3 68 1 0 0 0 0
4 32 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 2 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 25 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 2 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C28H36O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9-12,16-18,29H,6-8,13-15H2,1-5H3,(H,30,31)/b12-10+
4.3 InChlKey
APJSHECCIRQQDV-ZRDIBKRKSA-N
4.4 Canonical SMILES
CCCCCOC1=CC2=C(C=C1C3=C(C=CC(=C3)C=CC(=O)O)O)C(CCC2(C)C)(C)C
4.5 lsomeric SMILES
CCCCCOC1=CC2=C(C=C1C3=C(C=CC(=C3)/C=C/C(=O)O)O)C(CCC2(C)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
