3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
0.3811 -2.4643 0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 0.4424 -0.7568 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0554 -2.2792 -0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 1.3869 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 1.5616 -0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -2.9630 1.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -0.3105 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 0.4145 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 -0.4903 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -1.6864 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1058 0.3602 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 -1.8558 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 1.8914 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 0.0566 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 -0.7736 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7957 -0.2474 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7040 -2.3434 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 -1.6237 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9323 -2.6817 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -2.1401 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 -0.2028 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 2.6916 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 -0.2048 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 3.9111 0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0087 0.8522 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 4.6549 2.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 4.6496 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6517 0.0522 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 -3.6855 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7436 0.7781 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8308 2.2491 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 2.1464 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 2.2001 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 -3.4135 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -3.7474 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3892 -0.7634 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7359 0.7814 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4070 2.2266 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7077 -1.1912 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7482 1.8586 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 -2.5966 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1374 4.0712 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 5.5972 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 4.8757 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 4.2623 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 4.6297 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7399 5.6974 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -0.6279 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0939 0.9513 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 -0.4079 -2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0679 -4.0413 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 -4.2141 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7149 -3.9201 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8614 -0.2569 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7431 1.2138 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1978 1.3228 -3.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 2.3547 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 2.8894 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8052 2.6619 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 11 2 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 17 2 0 0 0 0
12 19 1 0 0 0 0
13 22 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-6,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-18-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)20(29-5)12-19(21)31-18/h7-8,11-12,26-27H,9-10H2,1-6H3
4.3 InChlKey
BLZDSTHKFQEOIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=CC(=C(C(=C3C2=O)CC=C(C)C)OC)OC)O)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
