3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
1.1455 1.4188 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2720 2.5607 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7374 0.1932 1.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 -0.7544 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -2.1557 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -3.3733 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 -1.8337 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5245 0.5151 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9146 0.1297 0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2115 1.2946 -0.1704 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4071 0.2137 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 2.5859 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 -1.1136 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2791 -0.9890 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 0.2722 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 1.4136 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2811 0.3914 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 -0.8605 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -0.7559 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -2.1257 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1370 0.4877 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 1.5017 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4463 -2.0050 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 1.6753 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -0.7657 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 1.7133 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1859 0.4114 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0742 0.3017 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9644 0.6672 -1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 -2.7723 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0008 1.7574 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 1.1514 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 2.7940 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 3.4347 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -1.7839 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 -0.5621 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7248 2.4538 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 -2.8895 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3803 2.5805 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 2.6711 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7188 1.1736 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5020 0.1267 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7133 -0.5786 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6012 -0.2072 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 0.7578 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6045 1.5552 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 -3.3487 -0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 -3.5602 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1438 -2.2886 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7124 -3.2257 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0835 1.6577 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8406 2.5761 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5806 1.9730 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 13 2 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 27 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 22 2 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 27 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
26 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,14S)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
4.2 InChl
InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23+/m1/s1
4.3 InChlKey
OFLCPNIRDVOOEZ-JPYJTQIMSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC)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
