3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 49 0 0 0 0 0 0 0999 V2000
-0.1128 0.2385 1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 -2.2891 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 1.4866 1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7055 2.6786 -2.3024 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7659 -0.2345 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 -2.0934 -1.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 1.5664 -2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6484 3.2314 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 -1.6404 1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 -0.3318 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1643 0.5589 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 -1.5368 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 -2.1458 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 1.4750 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2630 0.2610 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -0.3010 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4324 -0.0117 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 -1.5175 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 1.7814 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 0.3348 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 1.2392 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -3.3382 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 2.2386 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 0.3954 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 -0.9649 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 -3.3771 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3886 2.9488 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7438 1.5515 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 -1.4954 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 2.1687 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0245 -1.1463 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -1.7310 -2.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -4.0782 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1163 2.2950 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 -0.0294 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8733 -1.2453 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6044 -4.0751 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0495 3.6555 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 2.0722 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -2.2065 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 2.2062 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5879 -2.2073 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 -2.0872 -3.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -0.6471 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 18 1 0 0 0 0
6 32 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
22 26 2 0 0 0 0
22 33 1 0 0 0 0
23 27 2 0 0 0 0
23 34 1 0 0 0 0
24 28 2 0 0 0 0
24 35 1 0 0 0 0
25 29 2 0 0 0 0
25 36 1 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
28 30 1 0 0 0 0
28 39 1 0 0 0 0
29 31 1 0 0 0 0
29 40 1 0 0 0 0
32 42 1 0 0 0 0
32 43 1 0 0 0 0
32 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-4-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C23H12O9/c1-27-17-10-2-4-15(25)31-22(10)23(21-12(17)6-9-29-21)32-18-11-3-5-14(24)30-20(11)16(26)19-13(18)7-8-28-19/h2-9,26H,1H3
4.3 InChlKey
QYUOMKFQMCEXAF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC4=C5C=COC5=C(C6=C4C=CC(=O)O6)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
