3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-4.7515 -1.1356 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0258 -1.5578 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 0.1702 -2.2556 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 -1.2880 -1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 3.1349 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 -0.3689 0.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0316 -0.6786 0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8005 1.0525 -0.0065 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1576 -0.3890 -0.5964 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3379 1.3178 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9773 1.3193 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 1.0532 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3660 -0.4613 -0.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1698 -0.3511 2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 -2.0596 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 -1.3997 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8622 1.4282 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 -1.7857 0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5920 0.1916 2.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0925 0.1498 -0.8340 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7746 -2.1227 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -1.3552 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6445 2.6562 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 -0.0610 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9927 -3.0048 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6520 0.4427 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 -0.1944 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 1.5614 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 2.0430 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0439 0.2870 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0113 1.4056 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 0.0493 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4049 1.7756 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 2.3722 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 0.7411 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 1.2714 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0985 1.7799 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 0.3033 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 0.2637 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1581 -1.3573 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 -2.8715 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2863 -2.2552 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9997 -1.4499 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 -2.4034 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9406 1.6329 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 2.2925 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3183 -0.5927 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7748 0.4322 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1587 0.2760 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -1.4270 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9922 -3.1137 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 -1.4118 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2640 -1.0371 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 -2.3707 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3477 2.6478 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1209 3.4856 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7177 2.8767 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 -0.8770 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 0.7606 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 -2.8303 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 -3.3355 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3503 -3.8566 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2595 -2.3640 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8602 -0.2016 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6845 2.0819 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9953 -0.1997 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 1.7761 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8348 -1.5942 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 3.4464 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 63 1 0 0 0 0
3 20 1 0 0 0 0
3 64 1 0 0 0 0
4 27 1 0 0 0 0
4 68 1 0 0 0 0
5 29 1 0 0 0 0
5 69 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 34 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 18 1 0 0 0 0
13 24 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 25 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 50 1 0 0 0 0
21 51 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
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 65 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5S,6S,7R,10R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecane-5,12-diol
4.2 InChl
InChI=1S/C26H38O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-22,27-30H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,22?,23+,24-,25-,26-/m0/s1
4.3 InChlKey
HLSKXEXOMLZSDJ-SGRHFYHLSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@H]2CC5=C(C=CC(=C5)O)O)(C)O)COC4O)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
