3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-2.8924 1.0858 -1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -1.3182 -1.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3407 3.6283 -0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 -5.0572 1.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9270 6.3648 -0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -1.4456 -1.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1362 -3.5762 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1669 -1.5176 -1.7258 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 0.5890 -1.3502 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 -0.4932 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 0.1439 0.4206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6341 0.4479 2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 -1.6934 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6575 0.2813 3.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -1.0943 3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2031 -0.8550 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 1.4397 -0.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2874 -0.8640 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 2.3756 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 0.0407 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 -2.0818 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -1.2562 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 2.9114 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 -2.2596 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1769 -0.3350 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1554 -2.3624 -1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7218 3.8285 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -2.6106 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 3.3040 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 5.2017 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -3.6836 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -1.8615 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 4.1527 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 6.0504 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -4.0074 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 5.5259 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 -2.1854 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8426 -3.2584 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 2.2150 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9399 -5.7705 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 0.3905 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 0.1189 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 1.5017 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9670 -2.3784 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 -2.2977 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8839 1.0572 3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 0.3731 4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 -1.7330 4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9394 -0.9957 3.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 2.0326 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 1.8574 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4597 3.2165 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2969 1.0099 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4083 -2.8361 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -0.3371 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 -1.6702 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0850 2.0940 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1903 3.4416 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 0.8087 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1590 -3.1760 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 -1.8627 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1716 -3.3091 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4925 1.2358 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9084 0.3076 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 2.2288 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 5.6217 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6261 -4.2264 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 -1.0234 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 7.1182 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 7.2769 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1871 -0.7421 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 -2.9512 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 1.9724 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 1.6779 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1749 1.8838 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3322 -6.5704 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 -5.1352 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3662 -6.2535 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 59 1 0 0 0 0
2 18 2 0 0 0 0
3 33 1 0 0 0 0
3 39 1 0 0 0 0
4 35 1 0 0 0 0
4 40 1 0 0 0 0
5 36 1 0 0 0 0
5 70 1 0 0 0 0
6 37 1 0 0 0 0
6 71 1 0 0 0 0
7 38 1 0 0 0 0
7 72 1 0 0 0 0
8 25 2 0 0 0 0
8 26 1 0 0 0 0
9 25 1 0 0 0 0
9 63 1 0 0 0 0
9 64 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 26 2 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 27 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
29 65 1 0 0 0 0
30 34 2 0 0 0 0
30 66 1 0 0 0 0
31 35 2 0 0 0 0
31 67 1 0 0 0 0
32 37 1 0 0 0 0
32 68 1 0 0 0 0
33 36 2 0 0 0 0
34 36 1 0 0 0 0
34 69 1 0 0 0 0
35 38 1 0 0 0 0
37 38 2 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5R)-4-[1-(2-aminopyridin-4-yl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C31H38N2O7/c1-39-26-16-19(5-8-22(26)34)6-9-23(35)29(31(12-3-4-13-31)21-11-14-33-28(32)18-21)24(36)10-7-20-15-25(37)30(38)27(17-20)40-2/h5,8,11,14-18,23,29,34-35,37-38H,3-4,6-7,9-10,12-13H2,1-2H3,(H2,32,33)/t23-,29-/m1/s1
4.3 InChlKey
YPAGPSCYWDFODB-RNWIMVQKSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)CCC(=O)[C@@H]([C@@H](CCC2=CC(=C(C=C2)O)OC)O)C3(CCCC3)C4=CC(=NC=C4)N
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
