3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.1424 0.7655 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5913 -0.8401 -1.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 4.1835 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 3.3128 0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5238 0.1011 1.8885 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 0.5200 -1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8471 -2.0793 -0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8128 -1.2287 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -0.0181 -1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 1.4683 0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4805 0.9656 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 2.9641 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9952 2.0977 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 -2.8772 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 3.1681 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0627 -2.9710 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 0.1157 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 1.2086 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 2.2331 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2339 1.2362 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 -3.6508 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 -4.0247 -2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9833 0.5368 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 1.6490 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -2.8206 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3736 -3.2867 2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 0.3059 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 1.4180 -1.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8017 0.7465 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 -1.9920 3.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 -4.2095 3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6359 1.0021 2.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 -1.4329 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 -0.8681 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -1.8670 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4655 1.0582 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 3.4243 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0025 3.4862 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 -2.2032 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3470 -3.5826 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 1.3426 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 -4.6233 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2501 -3.5707 -3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -4.7518 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 -4.5798 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9830 2.1622 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0539 -3.4480 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8672 -2.0680 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 -0.2191 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 -0.5755 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3303 1.7607 -2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 3.9035 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -2.1806 3.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -1.2975 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 -1.4825 3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 -3.7263 3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -4.4627 4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 -5.1471 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 1.1659 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1518 1.9584 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1400 0.5507 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5373 0.0441 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 50 1 0 0 0 0
3 15 2 0 0 0 0
4 19 1 0 0 0 0
4 52 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 29 1 0 0 0 0
6 62 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 22 1 0 0 0 0
16 25 2 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 26 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
24 28 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3
4.3 InChlKey
YLTPWCZXKJSORQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)OC)C(=C)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
