3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
4.1368 0.8181 2.3588 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.5472 -0.4555 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -3.3941 1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9641 -3.4550 -2.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5699 -1.4804 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 3.5384 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 0.4379 0.1877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6678 0.4165 -0.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7932 -1.0045 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -1.1760 1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3006 1.8029 -0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0285 -2.6695 1.1769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3485 1.3342 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3844 2.6314 0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -0.5807 2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 -3.3559 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 1.6001 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0527 -2.7515 -1.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3792 0.4835 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8495 -0.5708 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0021 3.9905 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -2.8522 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2762 -1.7927 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6371 -1.8984 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 -0.8324 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0582 0.5592 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 1.3904 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3122 1.0382 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 2.7006 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9712 2.3482 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 3.1794 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 0.8344 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -0.0486 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -1.6111 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6886 -1.4133 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 -0.6324 0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 2.3576 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 -2.7480 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3666 1.3561 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 2.3746 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2064 0.9782 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 2.8037 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 2.1107 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -0.9791 3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 -0.8066 3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 0.5090 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 -3.4041 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -4.4178 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1079 2.3815 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -1.7125 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3753 0.3554 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0626 3.9209 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 4.6083 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 4.5195 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 -3.5066 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8323 -3.8496 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5859 -3.0379 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 -0.8114 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0190 -2.8847 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 -0.9716 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7757 0.4051 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 2.7212 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 4.1975 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 4.4005 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 8 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 55 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 20 2 0 0 0 0
6 29 1 0 0 0 0
6 64 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 49 1 0 0 0 0
18 22 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
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 2 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
24 25 2 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-[(2R,4R,5S,7S,8E,10Z)-11-(2-chloro-3-hydroxyphenyl)-5,7-dihydroxy-4-methylundeca-8,10-dien-2-yl]-3-ethyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C25H33ClO5/c1-4-18-12-13-23(30)31-25(18)17(3)14-16(2)22(29)15-20(27)10-6-5-8-19-9-7-11-21(28)24(19)26/h5-13,16-18,20,22,25,27-29H,4,14-15H2,1-3H3/b8-5-,10-6+/t16-,17-,18-,20-,22+,25-/m1/s1
4.3 InChlKey
PYYRNYVESSAKJY-NPDRHSLSSA-N
4.4 Canonical SMILES
CC[C@@H]1C=CC(=O)O[C@@H]1[C@H](C)C[C@@H](C)[C@H](C[C@@H](/C=C/C=C\C2=C(C(=CC=C2)O)Cl)O)O
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
