3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.0897 -1.1991 -0.8689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4769 0.9162 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 -3.3526 -0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 -2.1372 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 -1.4158 -0.5788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6392 -2.4955 1.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0857 -2.0600 -0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7523 -3.1559 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7035 -2.2985 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 -1.2952 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 -1.8483 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 -3.4514 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 0.0387 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 -2.1317 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9142 -1.9482 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 0.6868 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9181 -0.0732 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8362 -1.1245 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 2.1319 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 -0.7780 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 2.9960 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 2.6351 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1523 1.2558 -0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5026 2.5455 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9696 0.0462 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1811 0.3944 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2363 4.3631 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 4.0024 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4236 0.4533 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 4.8664 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2932 3.4334 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5460 -1.5990 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 -2.9353 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1231 -3.3338 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 -4.1362 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0363 -2.7128 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 -1.1380 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -4.3457 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2419 -3.7789 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5906 -2.9677 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2402 -2.2973 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 0.3218 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5698 -0.7648 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 0.4099 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 -1.1165 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7118 1.5392 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 2.6193 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2691 1.9747 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -2.7156 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2333 3.1212 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9829 2.3029 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6503 0.3922 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5052 0.0510 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9304 0.1549 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1943 -0.4559 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1287 1.0455 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 5.0360 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 4.3944 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 5.9310 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5798 2.9529 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6129 4.3701 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7756 3.6811 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 44 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 49 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
21 27 1 0 0 0 0
21 47 1 0 0 0 0
22 28 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
23 46 1 0 0 0 0
24 31 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
27 30 2 0 0 0 0
27 57 1 0 0 0 0
28 30 1 0 0 0 0
28 58 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4-dihydroxy-3-[(2R,3R,5Z)-3-methyl-5-[(2E,4E,6S)-6-methylocta-2,4-dienylidene]oxan-2-yl]-5-phenylpyridin-2-one
4.2 InChl
InChI=1S/C26H31NO4/c1-4-18(2)11-7-5-8-12-20-15-19(3)25(31-17-20)23-24(28)22(16-27(30)26(23)29)21-13-9-6-10-14-21/h5-14,16,18-19,25,28,30H,4,15,17H2,1-3H3/b8-5+,11-7+,20-12-/t18-,19+,25+/m0/s1
4.3 InChlKey
IXMWFEZJSGIEGP-OZTYZAQISA-N
4.4 Canonical SMILES
CC[C@H](C)/C=C/C=C/C=C\1/C[C@H]([C@@H](OC1)C2=C(C(=CN(C2=O)O)C3=CC=CC=C3)O)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
