3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
3.8504 0.0581 1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8531 -2.6747 -2.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7059 2.6301 -2.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -0.1594 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4278 -3.6629 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2253 3.7476 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 -0.0063 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 -2.3377 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 2.4684 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7400 -1.2375 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 1.2669 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5398 -1.1549 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 1.2436 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -3.7935 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 3.8424 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -2.5731 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 2.5792 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0908 -3.7206 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3023 -4.8365 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 4.9736 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8865 3.7444 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 -0.0472 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -0.0549 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2208 -0.0772 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4037 -0.0924 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 -0.1147 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 -0.1223 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0955 -0.1651 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5920 -0.2395 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 0.9193 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2075 -1.4911 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7559 0.8265 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7296 2.2703 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5973 -1.5839 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3714 -0.4251 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -0.0063 -2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2080 -2.4034 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1936 -2.1609 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 2.3091 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 2.5857 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5481 -4.6644 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 -3.9387 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 4.0298 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2946 4.6749 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -2.9158 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 -3.6393 2.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5741 -4.6695 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 -4.7680 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2673 -4.8501 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -5.7978 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 5.0316 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2394 4.9320 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4926 5.9040 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 3.6885 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 2.8994 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3192 4.6610 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5879 -0.0322 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 -0.0717 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 -0.0966 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -0.1380 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 -1.0492 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7910 0.7264 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 -2.4028 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3741 1.7193 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9562 2.3512 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4599 3.0612 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2934 2.4766 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0766 -2.5583 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4535 -0.4975 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 36 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 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 57 1 0 0 0 0
24 26 2 0 0 0 0
24 58 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
28 29 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 35 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 35 2 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
4.2 InChl
InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3
4.3 InChlKey
UEKIYVKPQNKSDI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1COC2=CC=C(C=C2)C3C4=C(CC(CC4=O)(C)C)OC5=C3C(=O)CC(C5)(C)C
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
