3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-0.7829 0.9473 1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0379 -0.7755 -0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4564 -0.6985 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -2.0363 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -1.2954 0.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6307 -0.1556 -0.7747 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1441 -0.5478 -0.8459 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6697 -1.2822 -0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8312 -2.5545 0.5552 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3462 -2.3653 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 0.4503 0.6177 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0198 -0.2075 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6136 -1.8014 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -1.2418 -2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7530 -1.9162 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -3.2950 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1922 1.2448 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 0.5260 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4044 2.5468 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4581 1.1159 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 3.1389 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6704 2.4268 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -0.9475 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5753 0.2907 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9686 0.2456 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 1.4989 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6960 1.4089 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 2.6623 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0299 2.6172 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 0.5918 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 0.3982 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 -3.2714 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 -3.3351 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -2.1700 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3108 -0.2772 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 0.2099 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 -0.6323 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8521 -2.2163 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -2.5783 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 -2.3122 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 -1.1393 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -0.7806 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9297 -2.5964 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -2.4981 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7910 -1.1445 -3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -4.2180 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 -3.5842 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1521 -2.6914 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 3.0992 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2593 0.5715 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 4.1565 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6371 2.8971 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5064 -0.6856 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 1.5786 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7809 1.3740 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1184 3.6034 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5961 3.5229 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,9R,11S,12R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
4.2 InChl
InChI=1S/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17-,21+,22-,24+,25+/m0/s1
4.3 InChlKey
WIFNCGJZNHYSGP-YTRXFNQUSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@]2([C@@H]3[C@@H]([C@]1(CO[C@H]3C4=CC=CC=C4O2)COC(=O)C5=CC=CC=C5)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
