3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-6.5793 0.0219 -0.0108 P 0 0 0 0 0 0 0 0 0 0 0 0
5.5872 -2.4868 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9620 1.2682 -0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9328 0.6242 1.4607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 -1.1885 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 1.4881 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6851 0.4440 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 2.4335 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0442 2.7331 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5837 0.1407 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 2.1610 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9252 2.4486 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0677 1.1041 1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7191 1.4107 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4379 3.3773 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6873 -1.0455 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2388 -2.2952 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -0.8682 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4728 -1.9406 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 -3.3676 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 -3.1904 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 -1.7568 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -0.5147 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -2.8218 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -0.3374 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1934 -2.6446 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 -1.4024 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1695 -1.2176 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -0.0733 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9965 1.0538 -2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 1.9012 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3730 2.3486 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9421 2.1922 3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 1.3362 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 -0.4489 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 2.8988 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7835 3.4098 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 -0.1874 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 3.1071 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 1.5644 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 2.0118 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 3.3883 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8500 1.2856 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3385 0.4313 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5238 1.6030 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1863 0.9501 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2281 3.5959 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 4.3352 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 0.0670 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -4.3449 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 -4.0463 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7827 -3.4127 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 0.3331 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 -3.7978 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 0.6367 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 -3.4831 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7510 -2.1000 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 0.8171 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7343 0.2787 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 0.7164 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3667 1.9141 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8411 2.6620 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3501 2.7000 -2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6493 3.1354 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4102 2.2182 -4.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0360 2.1696 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5792 1.4302 3.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5952 3.1731 3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 29 1 0 0 0 0
2 17 1 0 0 0 0
2 52 1 0 0 0 0
3 30 1 0 0 0 0
4 31 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 3 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-adamantyl)-4-[4-(2-diethoxyphosphorylethenyl)phenyl]phenol
4.2 InChl
InChI=1S/C28H35O4P/c1-3-31-33(30,32-4-2)12-11-19-5-7-22(8-6-19)23-9-10-27(29)26(18-23)28-24-14-20-13-21(16-24)17-25(28)15-20/h5-12,18,20-21,24-25,28-29H,3-4,13-17H2,1-2H3
4.3 InChlKey
ZLHWSLDTJQDICH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOP(=O)(C=CC1=CC=C(C=C1)C2=CC(=C(C=C2)O)C3C4CC5CC(C4)CC3C5)OCC
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
