3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
-1.6959 2.3025 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -3.3362 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 1.8142 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -4.6289 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 6.0135 0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 -2.0309 -2.3330 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7193 -0.4751 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3826 -0.2355 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 0.4708 -0.6615 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0137 0.0854 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1151 -0.4933 0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9497 -1.3838 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 0.8895 0.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2353 -1.7105 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 1.9357 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5943 -0.7610 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 2.7515 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9040 -2.3532 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 0.5885 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 -3.0038 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 2.5227 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -3.6597 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 -3.9816 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2247 4.1194 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4863 -0.4908 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0647 -1.2786 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 3.8848 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9852 0.1257 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 0.7743 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 4.6834 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4271 -1.5260 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 -0.7382 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 -1.2558 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 -0.1511 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3829 0.4975 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0499 0.0347 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9181 0.2790 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3582 0.2576 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -0.0936 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 0.6753 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -2.1041 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3426 -5.0023 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0807 4.7405 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -0.0868 2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -1.5010 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 4.3356 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -0.0250 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 1.1440 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 -4.2821 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 2.3931 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 -1.4486 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 -0.5117 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9165 0.6485 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2791 -5.4709 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 6.4115 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -2.1563 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2234 -0.1221 2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7035 -0.0514 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 30 1 0 0 0 0
5 55 1 0 0 0 0
6 31 1 0 0 0 0
6 56 1 0 0 0 0
7 32 1 0 0 0 0
7 57 1 0 0 0 0
8 36 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 25 2 0 0 0 0
16 26 1 0 0 0 0
17 24 2 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 28 2 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
24 30 1 0 0 0 0
24 43 1 0 0 0 0
25 32 1 0 0 0 0
25 44 1 0 0 0 0
26 31 2 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 34 1 0 0 0 0
28 47 1 0 0 0 0
29 35 2 0 0 0 0
29 48 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 51 1 0 0 0 0
34 36 2 0 0 0 0
34 52 1 0 0 0 0
35 36 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-1,3,8,10-tetrol
4.2 InChl
InChI=1S/C28H22O8/c29-14-3-1-12(2-4-14)28-25-19-8-17(32)9-20(34)24(19)23(13-5-15(30)7-16(31)6-13)27(25)26-21(35)10-18(33)11-22(26)36-28/h1-11,23,25,27-35H
4.3 InChlKey
AMHRWLDAWMVQMW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC(=CC(=C5)O)O)C6=C(C=C(C=C6O2)O)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
