3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
0.5573 0.3238 1.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6965 -0.3644 -2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 2.7962 -1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -0.0696 -2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0764 -0.8973 2.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8401 -3.8328 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1449 0.4496 -0.0879 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9596 0.5163 -1.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7790 1.8909 -0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9565 1.9614 -1.7465 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4711 2.4387 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 0.1067 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 -0.7077 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8611 0.0313 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2032 2.0173 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 -0.1525 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 -0.7848 -1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 -1.6791 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 -0.2980 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 2.1495 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 2.0020 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 -0.4948 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1093 -0.5662 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8535 -1.8354 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -2.7298 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7578 2.2660 2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 2.1186 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -2.8081 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8225 2.2505 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1163 -0.3553 -2.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -0.9503 3.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8928 -4.7926 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1817 2.5141 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2160 2.0272 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 2.0369 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5554 3.5310 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1258 0.0844 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7689 3.6969 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -0.0502 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6387 -1.6534 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 -0.3317 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6279 2.1600 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 1.9123 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 -0.7139 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -1.8910 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1792 -3.4502 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9485 2.3678 3.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4071 2.1086 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8422 2.3414 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1865 -0.2444 -3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3856 -1.3906 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8128 0.3654 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -1.7277 3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 0.0302 4.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5833 -1.2281 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 -5.3273 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 -5.5352 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2200 -4.3384 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 16 1 0 0 0 0
4 30 1 0 0 0 0
5 23 1 0 0 0 0
5 31 1 0 0 0 0
6 28 1 0 0 0 0
6 32 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
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 22 2 0 0 0 0
17 24 1 0 0 0 0
17 39 1 0 0 0 0
18 25 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 26 1 0 0 0 0
20 42 1 0 0 0 0
21 27 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
4.2 InChl
InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
4.3 InChlKey
RRVZOJQBRVGMMK-HCBGRYSISA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C23C(CC(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
4.5 lsomeric SMILES
COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5
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
