3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-1.3613 0.0960 -0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 3.6673 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6078 0.6467 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 -7.5122 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 2.2302 0.9402 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2334 1.4362 -0.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1879 2.6425 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5529 1.4253 2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 3.5165 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 2.0434 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7382 1.2976 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 2.9923 -1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4535 2.3613 3.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 0.4466 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 2.5847 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 0.1549 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 2.4952 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 3.5865 -3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 1.2868 0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5949 -1.1674 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 1.1154 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1038 0.9498 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 1.1234 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -2.2813 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4875 0.7919 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6443 0.9656 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -3.6518 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2577 0.7998 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4178 -4.7254 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 -3.8756 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 -6.0228 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -5.1728 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 -6.2465 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1540 3.1598 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 0.4565 -0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 3.1919 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8359 1.7683 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 0.8521 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4439 3.5964 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0085 4.5305 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2395 1.6675 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 2.9629 3.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 1.7873 4.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6034 3.0440 3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6513 0.9371 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8694 -0.1790 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 -0.2382 3.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 3.4141 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7589 2.4195 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 4.6697 -3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 3.1727 -3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 3.3913 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 1.4042 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 -1.2450 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 0.9287 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 1.2515 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -2.2386 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9530 0.6611 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2391 0.9728 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4523 -4.5699 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3837 -3.0758 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8608 0.5452 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 -6.8506 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 -5.3420 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -8.1290 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 15 2 0 0 0 0
3 28 1 0 0 0 0
3 62 1 0 0 0 0
4 33 1 0 0 0 0
4 65 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 12 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 41 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 18 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
20 24 2 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
23 26 2 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
25 28 2 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-2,3-dihydropyran-4-one
4.2 InChl
InChI=1S/C29H32O4/c1-18(2)24-14-4-19(3)16-25(24)29-26(32)17-28(21-8-12-23(31)13-9-21)33-27(29)15-7-20-5-10-22(30)11-6-20/h5-13,15-16,18,24-25,28,30-31H,4,14,17H2,1-3H3/b15-7+/t24-,25+,28?/m1/s1
4.3 InChlKey
QTLHUCDVEQBBOE-OLGADAFQSA-N
4.4 Canonical SMILES
CC1=CC(C(CC1)C(C)C)C2=C(OC(CC2=O)C3=CC=C(C=C3)O)C=CC4=CC=C(C=C4)O
4.5 lsomeric SMILES
CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(OC(CC2=O)C3=CC=C(C=C3)O)/C=C/C4=CC=C(C=C4)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
