3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 95 0 1 0 0 0 0 0999 V2000
3.0650 -1.2140 2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 1.3332 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6425 1.0661 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 3.3334 -2.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4718 0.3475 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0652 2.4547 1.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 2.9941 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4304 0.1044 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 -0.8111 -1.8464 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 -2.4353 -0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 -0.9236 0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5369 -1.3309 -0.8982 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1241 -1.4755 1.2293 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9874 -2.7767 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4310 -0.9205 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 0.6058 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -1.1474 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3349 1.1577 2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 -1.7709 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 -3.1799 -2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 -1.8828 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 2.5780 1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 -0.2442 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9534 -1.2039 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -1.6795 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 2.6889 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 -0.1142 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 -0.3198 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3696 -1.5650 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 2.9621 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 2.5188 1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9029 0.2032 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5524 -1.0419 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3191 -0.1578 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -2.1712 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 3.0653 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8146 2.6220 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 2.8953 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -0.9592 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2808 -3.1183 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4672 -0.6796 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2149 -1.6428 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6067 -2.8573 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1469 1.3835 2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 0.5349 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5485 -1.3633 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 3.4931 -2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4014 0.7960 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1366 -0.1514 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -1.2784 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -0.6742 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 -2.5670 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0645 -2.8745 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 -3.4990 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -0.8366 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 0.0923 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 0.4922 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 1.1524 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 -2.7860 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 -1.8908 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 -3.2510 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 -2.4637 -3.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -4.1630 -2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2804 -1.6665 2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 -2.5979 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 2.9279 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 3.2665 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 0.3307 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 0.5693 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3444 -0.0742 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7794 -2.2514 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -3.3413 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 3.1296 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 2.3035 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8645 -1.3310 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 -0.1850 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8349 -4.0667 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1623 -3.6123 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5992 -0.0123 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 2.2659 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8590 2.0801 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1838 1.9029 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1116 0.4996 3.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5202 2.8435 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5207 1.2904 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1313 -2.0984 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1479 3.6656 -3.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7849 2.5924 -2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 4.3793 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8543 1.7416 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7872 -0.6589 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 64 1 0 0 0 0
2 16 2 0 0 0 0
3 32 1 0 0 0 0
3 44 1 0 0 0 0
4 36 1 0 0 0 0
4 47 1 0 0 0 0
5 34 1 0 0 0 0
5 79 1 0 0 0 0
6 37 1 0 0 0 0
6 80 1 0 0 0 0
7 38 1 0 0 0 0
7 84 1 0 0 0 0
8 49 1 0 0 0 0
8 91 1 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 25 1 0 0 0 0
10 35 1 0 0 0 0
10 72 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 52 1 0 0 0 0
14 20 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 19 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 24 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 25 1 0 0 0 0
21 65 1 0 0 0 0
22 26 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 27 2 0 0 0 0
23 68 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
26 30 1 0 0 0 0
26 31 2 0 0 0 0
27 69 1 0 0 0 0
28 32 1 0 0 0 0
28 70 1 0 0 0 0
29 33 2 0 0 0 0
29 71 1 0 0 0 0
30 36 2 0 0 0 0
30 73 1 0 0 0 0
31 37 1 0 0 0 0
31 74 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
35 39 2 0 0 0 0
35 40 1 0 0 0 0
36 38 1 0 0 0 0
37 38 2 0 0 0 0
39 41 1 0 0 0 0
39 76 1 0 0 0 0
40 43 2 0 0 0 0
40 77 1 0 0 0 0
41 42 2 0 0 0 0
41 45 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
43 78 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
45 48 2 0 0 0 0
45 85 1 0 0 0 0
46 49 2 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 49 1 0 0 0 0
48 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-4-[(1R)-1-[2-[(6-hydroxynaphthalen-2-yl)amino]pyridin-4-yl]propyl]heptan-3-one
4.2 InChl
InChI=1S/C39H42N2O8/c1-4-30(27-15-16-40-37(22-27)41-28-10-8-26-21-29(42)11-9-25(26)20-28)38(32(44)13-6-23-5-12-31(43)35(18-23)48-2)33(45)14-7-24-17-34(46)39(47)36(19-24)49-3/h5,8-12,15-22,30,32,38,42-44,46-47H,4,6-7,13-14H2,1-3H3,(H,40,41)/t30-,32+,38-/m0/s1
4.3 InChlKey
IIURKDCPVADHDM-TVPNSHQNSA-N
4.4 Canonical SMILES
CC[C@@H](C1=CC(=NC=C1)NC2=CC3=C(C=C2)C=C(C=C3)O)[C@@H]([C@@H](CCC4=CC(=C(C=C4)O)OC)O)C(=O)CCC5=CC(=C(C(=C5)OC)O)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
