3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
3.7663 -2.9364 0.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -0.5056 -1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9225 -2.6117 0.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6490 -1.8650 0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 3.8430 -1.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 4.2588 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9075 -0.4707 -1.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 -0.9963 -1.1122 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9648 -1.6773 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1744 -1.8938 -1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6081 -1.4078 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 0.4139 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 -2.6277 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -2.0615 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 -2.4736 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5086 -3.2866 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 -3.0037 1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3743 -0.5677 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 -1.5516 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 1.4987 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 0.6224 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 0.1185 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.1607 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 0.8854 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8039 0.4965 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3553 2.7919 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2605 1.9156 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -0.7056 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 3.0005 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 1.8759 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7840 1.0515 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1266 -1.1484 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0500 2.4395 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3805 2.0324 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 4.3856 1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 -0.9265 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9767 -1.3422 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9172 -2.7495 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 -4.0123 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 -3.5005 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 1.3387 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 -0.1963 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 0.8565 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7360 2.0025 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5615 -1.4371 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0474 2.2046 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 0.7388 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5194 -1.6745 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9129 -1.8644 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8395 -0.4002 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 3.2038 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1172 2.4837 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6439 3.5096 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 5.4519 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 4.0551 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 3.8821 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 26 1 0 0 0 0
5 53 1 0 0 0 0
6 29 1 0 0 0 0
6 35 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 3 0 0 0
20 26 1 0 0 0 0
20 41 1 0 0 0 0
21 27 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 30 2 0 0 0 0
25 31 2 0 0 0 0
26 29 2 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
30 33 1 0 0 0 0
30 46 1 0 0 0 0
31 34 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
33 34 2 0 0 0 0
33 51 1 0 0 0 0
34 52 1 0 0 0 0
35 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3-hydroxy-4-methoxyphenyl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
4.2 InChl
InChI=1S/C28H21NO6/c1-29-14-16(17-5-3-4-6-20(17)29)12-24-27(32)18-8-10-23-26(28(18)35-24)19(13-25(31)34-23)15-7-9-22(33-2)21(30)11-15/h3-12,14,19,30H,13H2,1-2H3
4.3 InChlKey
SDBKUPALWXFUDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C2=CC=CC=C21)C=C3C(=O)C4=C(O3)C5=C(C=C4)OC(=O)CC5C6=CC(=C(C=C6)OC)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
