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
-0.6350 1.6800 -2.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9931 -0.4866 0.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8399 -2.2360 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 -2.2248 -1.1235 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7231 -2.1213 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -0.3308 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4122 -2.2610 0.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 3.3194 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8724 3.2667 0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5786 2.0646 -1.4867 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8654 2.1022 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 0.8691 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5780 0.8846 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 -0.1421 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -0.1239 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 3.7571 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 4.5929 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 0.8128 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -1.2293 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6511 0.7635 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -1.1683 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 -0.2682 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9962 -1.2628 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3739 -0.2784 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7115 -1.2448 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1057 -1.7369 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9719 -2.0451 -2.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -1.8499 2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5237 0.3415 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -3.4440 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 4.1259 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7603 3.1758 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 2.3833 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 2.3954 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 1.8527 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5672 4.7647 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 3.7936 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 3.0826 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 4.7310 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0325 4.6162 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 5.4453 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 1.5955 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 1.5144 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4562 0.8838 -2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 -2.4831 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7736 -1.5951 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7846 -3.0203 -2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -1.3806 -2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -1.6461 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0492 -2.6425 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -0.8920 2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 -1.8487 3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5750 0.2046 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3574 -0.0820 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 1.4131 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 -4.1623 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1627 -3.2244 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 -3.8885 -0.1098 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 16 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 15 1 0 0 0 0
12 20 2 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 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
(8S,9R,10R)-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-8-ol
4.2 InChl
InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m1/s1
4.3 InChlKey
GWDFJIBHVSYXQL-CLUVUEOHSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@@H]1C)O)OC)OC)OC)OC)OCO3
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
