3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 89 0 0 0 0 0 0 0999 V2000
-1.4705 -0.4610 1.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 -0.4638 -1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6085 1.2317 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 1.2295 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8209 0.3283 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 0.3276 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8967 -0.5672 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -0.5785 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 2.0804 -1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 2.0765 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6311 0.3621 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 0.3575 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9742 2.0464 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 2.0382 2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9928 1.1644 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 1.1539 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9502 -1.8670 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9408 -1.8711 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 -0.1332 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 -0.1382 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 -2.7394 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -2.7460 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 -1.0057 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9239 -1.0132 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 2.9620 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 2.9605 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9749 -2.2975 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9642 -2.3057 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 2.8951 -3.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 2.8852 3.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9740 -2.3097 -1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 -2.3121 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8397 1.1582 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8387 1.1540 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0826 3.7984 -3.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0667 3.7951 3.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 -4.0309 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0262 -4.0382 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9071 -0.5631 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9013 -0.5723 -1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1074 3.7651 -3.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 3.7576 3.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 -3.5954 -2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0174 -3.5987 2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8171 1.5823 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8173 1.5764 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 -4.4549 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0476 -4.4606 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8496 0.7226 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 0.7143 -2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 1.1350 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9347 1.1197 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 3.0286 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1896 3.0304 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7838 -2.9710 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7714 -2.9811 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 2.8860 -3.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0648 2.8728 3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.6861 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -1.6866 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 1.8743 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 1.8720 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 4.4757 -3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 4.4743 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 -4.7198 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8226 -4.7290 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7233 -1.2185 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7158 -1.2296 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 4.4164 -4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 4.4075 4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -0.3500 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 -0.3499 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -3.9255 -3.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2551 -3.9274 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7718 2.5833 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7748 2.5780 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1097 -5.4560 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0904 -5.4623 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6108 1.0520 3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6095 1.0424 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 71 1 0 0 0 0
2 12 1 0 0 0 0
2 72 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 11 2 0 0 0 0
4 10 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 25 2 0 0 0 0
10 14 1 0 0 0 0
10 26 2 0 0 0 0
13 15 1 0 0 0 0
13 29 2 0 0 0 0
14 16 1 0 0 0 0
14 30 2 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 2 0 0 0 0
20 24 1 0 0 0 0
20 34 2 0 0 0 0
21 27 2 0 0 0 0
21 37 1 0 0 0 0
22 28 2 0 0 0 0
22 38 1 0 0 0 0
23 27 1 0 0 0 0
23 39 2 0 0 0 0
24 28 1 0 0 0 0
24 40 2 0 0 0 0
25 35 1 0 0 0 0
25 53 1 0 0 0 0
26 36 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
29 41 1 0 0 0 0
29 57 1 0 0 0 0
30 42 1 0 0 0 0
30 58 1 0 0 0 0
31 43 2 0 0 0 0
31 59 1 0 0 0 0
32 44 2 0 0 0 0
32 60 1 0 0 0 0
33 45 1 0 0 0 0
33 61 1 0 0 0 0
34 46 1 0 0 0 0
34 62 1 0 0 0 0
35 41 2 0 0 0 0
35 63 1 0 0 0 0
36 42 2 0 0 0 0
36 64 1 0 0 0 0
37 47 2 0 0 0 0
37 65 1 0 0 0 0
38 48 2 0 0 0 0
38 66 1 0 0 0 0
39 49 1 0 0 0 0
39 67 1 0 0 0 0
40 50 1 0 0 0 0
40 68 1 0 0 0 0
41 69 1 0 0 0 0
42 70 1 0 0 0 0
43 47 1 0 0 0 0
43 73 1 0 0 0 0
44 48 1 0 0 0 0
44 74 1 0 0 0 0
45 49 2 0 0 0 0
45 75 1 0 0 0 0
46 50 2 0 0 0 0
46 76 1 0 0 0 0
47 77 1 0 0 0 0
48 78 1 0 0 0 0
49 79 1 0 0 0 0
50 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-anthracen-9-yl-1-(3-anthracen-9-yl-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
4.2 InChl
InChI=1S/C48H30O2/c49-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)50)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-28,49-50H
4.3 InChlKey
XJKZPSCYLJRHEN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C4=CC5=CC=CC=C5C(=C4O)C6=C(C(=CC7=CC=CC=C76)C8=C9C=CC=CC9=CC1=CC=CC=C18)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
