3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.1085 -1.8826 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8569 -1.4784 1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 2.6648 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 -0.6178 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9198 -1.4095 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 0.7175 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -1.0868 -0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9822 0.3361 0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6186 -1.5544 0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5093 0.3541 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6071 -0.5815 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9016 1.2757 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -0.9710 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 -3.0008 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1130 0.8485 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 1.4035 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 -1.2985 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7641 1.1127 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -0.2447 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 2.1398 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 1.6841 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4764 0.3717 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 3.2768 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6486 3.4687 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8764 -0.0552 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2310 -1.9836 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1100 -3.4893 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0845 -1.1124 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1598 0.3967 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8090 -0.9465 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 -0.5570 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 2.3181 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8970 -3.2992 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -3.1451 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2225 -3.6879 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7884 1.5532 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -1.7685 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5971 -2.3302 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 2.4213 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5213 4.3392 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 3.1802 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 2.8292 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4969 4.1468 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 3.9689 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 -1.6002 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7482 -1.7136 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5307 -3.8853 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5785 -3.7738 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 -3.9617 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 27 1 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl (5bS,9R,9aS)-9-hydroxy-5-methoxy-9-methyl-4-methylidene-8,9a-dihydro-5bH-[1]benzofuro[3,2-g]chromene-2-carboxylate
4.2 InChl
InChI=1S/C21H22O6/c1-5-25-20(22)15-9-11(2)16-13(26-15)10-14-17(18(16)24-4)12-7-6-8-21(3,23)19(12)27-14/h6-7,9-10,12,19,23H,2,5,8H2,1,3-4H3/t12-,19-,21+/m0/s1
4.3 InChlKey
VHWDGAJVLZBHQV-VTOVKPRRSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC(=C)C2=C(O1)C=C3C(=C2OC)[C@@H]4C=CC[C@@]([C@H]4O3)(C)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
