3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-5.4940 -0.5353 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 1.0930 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6763 -2.4538 2.2117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -1.5321 1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 1.8399 1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 -1.4336 -1.8459 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5130 0.2214 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1713 0.3917 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3179 0.3269 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 -0.5289 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2815 1.3022 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 0.2432 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 -0.6831 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9496 1.2768 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0242 -0.4563 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0838 1.2393 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -1.4536 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 -1.5328 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -0.7561 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 0.1693 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 0.1937 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 1.0000 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 1.0245 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0621 -0.6305 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 -0.6241 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4502 1.0310 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1510 0.2067 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1926 2.6512 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 -2.7443 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1570 1.1537 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7529 2.0118 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3469 1.9492 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3918 -1.1039 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6897 -1.1227 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6377 0.1622 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6997 1.9339 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7505 0.6022 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4946 1.8213 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -2.1147 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6905 1.7190 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -1.2828 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 1.6497 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 -2.4316 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 2.0451 3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5044 3.2332 3.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 3.3725 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 -3.2629 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -3.3064 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1001 -2.6945 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2381 1.0393 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8823 2.1789 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8947 0.9547 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 2 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3
4.3 InChlKey
WNIRAQXHOVJVDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)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
