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
7.8078 -0.4427 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 -1.2026 1.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.0052 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 1.5227 -0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -2.0239 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7364 -0.1502 0.0586 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0604 -1.1632 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2427 -0.4908 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6194 0.9826 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 1.7865 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6771 -2.6302 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5664 -1.0707 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2104 1.8670 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0597 1.3317 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 2.5839 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 1.3410 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9410 -0.2387 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 -0.7160 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 0.5120 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 0.7525 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 0.1807 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 -0.9496 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 -1.4675 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 -1.7107 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 0.0940 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 1.3011 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3312 0.2591 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2489 -0.1532 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7232 0.1771 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6410 -0.2353 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3781 -0.0702 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4276 0.0286 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 -0.5627 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8226 1.4889 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5406 1.0324 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4085 1.3555 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9144 2.8061 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8835 -3.2447 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2208 -3.0542 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6114 -2.7152 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8339 -1.5478 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1392 -1.5588 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9120 -0.0316 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3316 -0.8523 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7779 -0.8447 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 0.8186 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 3.3402 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 1.8774 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3080 3.1281 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 1.8277 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 1.8944 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 1.7097 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 -2.2409 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 -2.6741 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 2.1903 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8381 0.4471 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6910 -0.2799 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2336 0.3137 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1457 -0.4270 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2706 1.0331 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1733 -0.7561 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4977 -0.0666 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 44 1 0 0 0 0
2 8 1 0 0 0 0
2 45 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 22 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 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
8 9 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 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 15 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
21 26 2 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C26H30O6/c1-17(5-12-24(27)26(2,3)29)13-14-31-20-10-11-21-23(15-20)32-16-22(25(21)28)18-6-8-19(30-4)9-7-18/h6-11,13,15-16,24,27,29H,5,12,14H2,1-4H3/b17-13+/t24-/m0/s1
4.3 InChlKey
AQMCMECFWIVQQR-VRBZIXIWSA-N
4.4 Canonical SMILES
C/C(=C\COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC)/CC[C@@H](C(C)(C)O)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
