3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 0 0 0 0 0 0999 V2000
3.5529 0.0517 0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 0.9761 0.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5857 -1.8495 -2.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 -2.4444 -1.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 -0.9447 1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 -3.2308 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3013 -2.5203 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -1.5909 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3236 -0.3439 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8807 -1.9817 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 -3.8377 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -2.8208 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2082 -1.1254 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 0.1214 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2346 0.5122 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5379 -1.5620 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0939 1.2374 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9860 2.2514 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5894 1.1228 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 2.7447 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5799 -1.6759 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 1.5732 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2144 0.5662 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 2.4363 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 3.5117 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 -2.1155 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7449 1.4669 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6047 0.4599 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3700 0.9102 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 2.8946 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 3.9702 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9367 3.6616 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9690 -2.1835 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1420 -0.8413 2.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 0.5998 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2166 -2.0629 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -2.9543 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2819 -4.4285 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -3.6411 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -4.4546 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7656 -3.3700 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 -3.4264 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 -1.8925 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 1.4757 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7075 1.4003 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7955 2.1016 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 2.9519 0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 2.1978 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4615 -1.4510 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8795 2.0069 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6285 0.2090 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 -2.1315 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4244 1.8365 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6178 3.7565 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3408 1.8169 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 0.0254 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4524 0.8271 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6986 2.6531 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8916 4.5661 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 4.0177 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8614 -1.4794 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 -1.1669 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9836 0.7157 3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 1.2528 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2656 0.9455 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 26 2 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 33 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 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
12 43 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 44 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
23 51 1 0 0 0 0
24 30 1 0 0 0 0
24 53 1 0 0 0 0
25 31 2 0 0 0 0
25 54 1 0 0 0 0
26 33 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (Z)-4-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-hydroxy-2-oxobut-3-enoate
4.2 InChl
InChI=1S/C29H30O6/c1-4-33-29(32)26(31)16-25(30)24-15-23(20(2)3)27(34-18-21-11-7-5-8-12-21)17-28(24)35-19-22-13-9-6-10-14-22/h5-17,20,30H,4,18-19H2,1-3H3/b25-16-
4.3 InChlKey
KKDWHULNCUICBG-XYGWBWBKSA-N
4.4 Canonical SMILES
CCOC(=O)C(=O)C=C(C1=C(C=C(C(=C1)C(C)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)O
4.5 lsomeric SMILES
CCOC(=O)C(=O)/C=C(/C1=C(C=C(C(=C1)C(C)C)OCC2=CC=CC=C2)OCC3=CC=CC=C3)\O
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
