3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-0.3240 -2.3669 -1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 -0.7346 0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -1.1782 2.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 1.3269 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 -0.0834 2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7002 3.0681 1.8775 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 -2.7654 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 -1.5456 0.7872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5384 -0.6465 1.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4129 -0.5136 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -1.3641 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 -3.7647 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -3.5235 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 0.4696 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0546 -1.2101 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 0.6260 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 -0.2212 -2.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 -0.0600 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7299 -0.9133 3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2397 1.6676 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 2.3301 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3920 2.4660 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 0.7397 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4249 1.5144 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 0.7147 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3321 2.2644 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3108 1.4645 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 2.2393 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0990 -1.9481 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 0.3653 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -4.0956 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6061 -3.3481 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 -4.6492 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2300 -2.8947 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -3.8676 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -4.3942 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -1.8662 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 -0.1255 -3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4360 -1.2328 4.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 0.1577 3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1936 -1.4778 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8691 1.7856 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 3.2445 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 1.5472 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 0.1260 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0830 2.8677 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2669 1.4454 -3.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9813 2.8231 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 18 2 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 28 2 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10-methoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) benzoate
4.2 InChl
InChI=1S/C22H20O6/c1-22(2)20(27-21(24)14-7-5-4-6-8-14)19(25-3)17-15(28-22)11-9-13-10-12-16(23)26-18(13)17/h4-12,19-20H,1-3H3
4.3 InChlKey
QVMVCBJWWVINMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)OC(=O)C4=CC=CC=C4)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
