3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.8161 0.0073 0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 -2.3797 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 -2.8647 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6924 -0.5666 -1.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7922 3.8133 2.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 5.6623 0.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -0.3782 -0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4214 -1.9251 0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1375 0.1372 -0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1914 -2.3939 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 0.1814 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 -0.6822 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6860 -2.5174 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -1.8721 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 1.6238 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 -1.1903 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -0.2750 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 -2.5846 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3383 2.0521 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 2.5516 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 -1.0429 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4926 -1.3498 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5233 -0.9990 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4892 -2.1498 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 3.4080 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2082 3.9075 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 4.3357 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3890 -2.5092 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -0.0293 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 -2.3015 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 0.0141 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -3.4912 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2577 -2.0667 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 1.2624 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -0.2541 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 -3.5950 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 -2.0887 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3920 0.6195 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -3.4935 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 1.3327 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1911 2.2330 -2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 -1.0127 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -0.1191 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1247 -1.8966 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9222 -1.3787 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0698 -2.2787 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 -0.5025 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 4.6195 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 0.2478 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 3.0361 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 -3.1640 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7982 -2.6494 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7315 -1.4719 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 6.1526 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 23 1 0 0 0 0
4 49 1 0 0 0 0
5 25 1 0 0 0 0
5 50 1 0 0 0 0
6 27 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 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 17 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 2 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-6-yl]benzene-1,2-diol
4.2 InChl
InChI=1S/C22H26O6/c1-22(2)27-10-14-6-13-8-20(26-3)19(25)9-15(13)21(16(14)11-28-22)12-4-5-17(23)18(24)7-12/h4-5,7-9,14,16,21,23-25H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1
4.3 InChlKey
GACLBPGDLVRRRN-HTZUNMPGSA-N
4.4 Canonical SMILES
CC1(OCC2CC3=CC(=C(C=C3C(C2CO1)C4=CC(=C(C=C4)O)O)O)OC)C
4.5 lsomeric SMILES
CC1(OC[C@@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)O)O)OC)C
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
