3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
0.3185 -1.7892 -1.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0294 0.5286 -0.3691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 2.3276 0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0479 2.3428 1.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 2.1799 -1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6989 0.2442 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 2.2202 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 -3.2600 -0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3818 -3.2089 0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9372 -2.0827 -1.2807 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4269 -1.9260 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 -0.8419 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 -0.7955 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 0.2173 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -4.5802 -1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5440 0.2035 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -4.4181 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -0.7763 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6475 1.3208 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -0.7640 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 1.2155 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 0.3203 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0175 1.3430 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3464 0.2447 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7185 1.2363 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 1.8053 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 2.2128 2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 1.9008 -2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4654 -0.4636 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2399 3.0427 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7592 -3.2697 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3038 -3.2800 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 -2.3952 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 -2.1267 2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 -1.6149 1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6481 -4.5927 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -4.7297 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0131 -5.4425 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5526 -4.4801 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 -5.3586 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2088 -4.3478 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 -1.5755 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 -1.5384 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 -2.6048 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 2.5230 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 1.6943 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3731 3.0612 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 1.2891 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9430 2.2332 2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 1.0237 -2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 1.7450 -3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 2.7627 -3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5234 -0.3578 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3023 -0.0460 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 -1.5273 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 2.6770 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8185 3.1011 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2556 4.0525 -0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 44 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-ol
4.2 InChl
InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3
4.3 InChlKey
YVMJUSKDPJGDHW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)O)OCO4)OC)OC)OC)OC
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
