3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
3.8445 -0.0499 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9098 2.3559 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4921 3.1095 0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 0.9232 -1.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -3.8288 1.9996 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -5.5406 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4637 0.4310 -0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5194 1.9696 0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1778 0.0107 -0.8631 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2946 2.4280 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 -0.1277 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 0.8549 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 2.4739 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 1.9911 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 -1.4832 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6400 1.1315 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 0.5289 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1640 2.7280 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -1.9870 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 -2.3421 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5311 1.0362 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 1.1781 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4405 1.2772 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3787 2.3722 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 -3.3495 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2891 -3.7046 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -4.2083 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2854 2.7059 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9527 -2.8841 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4366 0.0149 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4820 2.4152 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 0.1978 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3085 3.5231 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3342 2.0303 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -1.1931 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9132 0.3665 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 3.5440 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9617 1.9743 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3528 -0.3210 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 3.5941 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4229 -1.2760 1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1860 -1.9643 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 1.0874 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 0.0922 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2396 1.8710 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 1.1653 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1607 2.0880 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2101 0.3034 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 -4.3624 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 0.1384 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1376 3.3865 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 2.7650 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 1.6882 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7471 -5.9772 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 -3.4384 3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -2.1418 2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -2.4231 3.2274 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 50 1 0 0 0 0
5 25 1 0 0 0 0
5 29 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 30 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 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 1 0 0 0 0
12 17 2 0 0 0 0
13 37 1 0 0 0 0
13 38 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 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 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 49 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
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-8-ol
4.2 InChl
InChI=1S/C23H28O6/c1-23(2)28-11-15-7-14-9-21(27-4)19(25)10-16(14)22(17(15)12-29-23)13-5-6-18(24)20(8-13)26-3/h5-6,8-10,15,17,22,24-25H,7,11-12H2,1-4H3/t15-,17-,22-/m0/s1
4.3 InChlKey
SNCSNQKSYHFYSD-YHEJKZAPSA-N
4.4 Canonical SMILES
CC1(OCC2CC3=CC(=C(C=C3C(C2CO1)C4=CC(=C(C=C4)O)OC)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)OC)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
