3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
4.5030 1.4619 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0271 -0.1823 0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5426 0.8510 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7856 -0.4751 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4382 -0.4842 -0.5903 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7262 2.0941 -0.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5621 -0.4751 -0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1758 0.7527 -0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6297 0.8184 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9191 0.9394 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6052 -1.7856 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 -1.6204 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 -1.7221 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 -0.2281 -0.8552 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2648 1.9773 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7841 1.9102 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4680 -0.6536 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 1.2914 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7922 -0.2144 0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1150 -1.5696 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5979 -0.5134 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -1.0574 -0.2711 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1152 -2.4647 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 -0.3836 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2612 0.0197 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5906 0.6980 0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7676 -0.1286 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5179 2.1151 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8411 -1.5400 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1180 0.5688 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 -0.5058 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0971 3.0360 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1940 0.6576 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 0.9436 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4042 1.8898 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -2.0764 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 -2.6135 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8430 -1.5622 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 -2.5980 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.7277 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -2.6407 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9295 -0.4070 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 2.9077 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 2.7421 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 2.3027 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7244 0.0737 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 -1.6570 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3489 -0.5089 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 1.5444 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 1.7161 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0114 -0.0776 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0593 -1.7990 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7423 -2.3603 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 0.2655 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 -0.3707 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 -1.4797 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9969 -1.1676 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5721 -0.9175 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -2.4503 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -2.9734 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 -3.0922 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7229 -0.2295 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 -0.1361 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7492 0.7954 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6216 -0.2324 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4905 2.0980 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3777 2.7168 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6210 2.6395 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9466 -2.1241 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9463 -1.5044 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6989 -2.0887 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1774 1.5106 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9430 -0.0596 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2855 0.7804 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 19 1 0 0 0 0
2 58 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 15 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 15 2 0 0 0 0
10 19 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5S,7R,9S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
4.2 InChl
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25-,26+,27+,28-/m0/s1
4.3 InChlKey
KVMYKLHJBYIOKD-QYYFJRRUSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC4C5(C3(CCC(C5)O)C)O4)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)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
