3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-2.7182 -1.1980 1.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0605 -1.0335 2.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9464 4.5815 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1841 2.7770 -2.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8851 -0.1963 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6018 -0.9846 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 1.1198 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4309 0.0698 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0728 -1.2174 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0887 0.8839 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7951 0.0922 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 -1.1664 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 -0.9082 -0.3451 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2377 -2.1265 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0569 -0.5726 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1209 0.5420 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 -1.8420 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 0.1281 2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8627 1.2189 3.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6255 -1.0527 0.3321 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3172 1.0106 2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7220 0.4632 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5798 1.3872 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -1.5331 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 -1.8110 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 2.7686 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 0.9709 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8732 3.2405 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 2.3398 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9928 -1.9309 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -2.3839 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -2.6236 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 -3.0766 -2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9909 -3.1964 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 5.2598 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9072 -0.7940 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 -0.4417 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -1.9573 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1379 1.6368 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5464 1.7881 -0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 0.4229 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0298 0.8801 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1470 -1.8833 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5662 -1.7265 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5928 1.8465 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 0.3402 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8274 -0.1167 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8459 0.6985 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9638 -2.0195 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -1.4447 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7548 -0.0386 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 -2.4105 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 -2.9868 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 1.3305 2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 0.9607 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4831 2.1966 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 1.1990 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6494 -1.2972 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9544 1.6492 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6484 -0.0046 2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5617 3.4883 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 0.2854 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 -1.4877 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -2.2993 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9983 -2.7164 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 -3.5202 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8383 -3.7350 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 2.0096 -3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 6.3178 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 4.8583 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 5.1725 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 2 0 0 0 0
3 28 1 0 0 0 0
3 35 1 0 0 0 0
4 29 1 0 0 0 0
4 68 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 36 1 0 0 0 0
6 9 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 10 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 12 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 13 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 51 1 0 0 0 0
14 17 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 24 3 0 0 0 0
18 19 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
23 26 2 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10R,14R)-10-(2-cyclohexylethyl)-2-hydroxy-3-methoxy-14-phenyl-12,13-didehydro-6,10,11,14-tetrahydro-5H-benzo[12]annulene-7,9-dione
4.2 InChl
InChI=1S/C31H36O4/c1-35-31-19-25-17-18-26(32)20-29(33)24(16-15-22-9-4-2-5-10-22)13-8-14-27(28(25)21-30(31)34)23-11-6-3-7-12-23/h3,6-7,11-12,19,21-22,24,27,34H,2,4-5,9-10,13,15-18,20H2,1H3/t24-,27-/m0/s1
4.3 InChlKey
MGXRNCQLNSQOER-IGKIAQTJSA-N
4.4 Canonical SMILES
COC1=C(C=C2[C@@H](C#CC[C@H](C(=O)CC(=O)CCC2=C1)CCC3CCCCC3)C4=CC=CC=C4)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
