3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 60 0 1 0 0 0 0 0999 V2000
-4.8001 0.4146 -1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 3.3774 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 -1.3389 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 -4.1464 -0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0995 -0.7534 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5562 -2.5874 -0.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2451 0.9305 1.3835 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2030 1.6408 -0.9721 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7585 1.9953 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 1.0554 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6537 -0.4245 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 1.2007 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6948 1.4614 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5911 2.7373 -1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9056 -0.5992 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 1.0242 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7771 -1.5218 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2953 -1.8461 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 -2.7684 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4199 -2.9293 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 2.1260 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 -0.2436 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 1.9600 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -0.4097 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 0.6921 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 0.5204 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7367 1.3784 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 0.5842 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 -0.7176 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2925 0.8212 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -1.8147 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6776 -1.5562 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -0.2627 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7058 1.0852 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 1.9908 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 2.9934 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3120 0.1867 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 1.9411 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1737 1.5190 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6808 2.8472 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1579 3.7062 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2617 2.4836 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 -1.4105 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 -1.9688 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 -3.6111 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 2.8287 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 -1.4077 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5323 4.0083 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2192 -2.1254 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9344 -4.0773 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 2.4460 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6861 1.8209 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9133 -2.8134 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 -0.0786 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4633 -2.2412 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 21 1 0 0 0 0
2 48 1 0 0 0 0
3 22 1 0 0 0 0
3 49 1 0 0 0 0
4 20 1 0 0 0 0
4 50 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 32 1 0 0 0 0
6 55 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 33 2 0 0 0 0
30 52 1 0 0 0 0
31 32 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(6-hydroxy-1-benzofuran-2-yl)-2-[(1S,9S)-5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1
4.3 InChlKey
ZVTKGVROAGDVCH-OQRWROFFSA-N
4.4 Canonical SMILES
CC12CC(CC(=C1)C3=C(C=C(C=C3O)C4=CC5=C(O4)C=C(C=C5)O)O)C6=C(O2)C=C(C=C6)O
4.5 lsomeric SMILES
C[C@]12C[C@H](CC(=C1)C3=C(C=C(C=C3O)C4=CC5=C(O4)C=C(C=C5)O)O)C6=C(O2)C=C(C=C6)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
