3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
0.7324 -1.7296 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8783 -1.9513 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -2.9427 -1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 2.2574 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4465 2.7842 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4044 -0.9519 0.1887 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4967 0.9725 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 0.0282 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 -1.2649 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3704 0.3100 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 0.5506 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5951 -2.3630 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1517 1.0540 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7543 -0.8215 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2809 -0.7049 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 1.4329 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 0.9300 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 -1.3234 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 -0.4460 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 1.5407 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6607 -0.4823 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 1.7599 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1549 0.7528 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0881 1.8640 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9997 -1.2555 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 -3.1416 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2266 -2.3957 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 2.3547 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3422 -1.2802 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 2.7244 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3185 2.1159 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 2.7897 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9833 1.4346 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 -3.8867 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 3.0052 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0181 -1.6111 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -0.3652 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 -2.0466 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9573 0.1665 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 35 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
7 23 1 0 0 0 0
7 39 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 15 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 26 1 0 0 0 0
14 18 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 23 2 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,6,11-trihydroxy-9-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one
4.2 InChl
InChI=1S/C18H14O7/c1-7-10(23-2)6-12-14(15(7)20)16(21)13-9-4-3-8(19)5-11(9)25-18(22)17(13)24-12/h3-6,18-20,22H,1-2H3
4.3 InChlKey
SUWMBRRWYKHHDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C(OC4=C3C=CC(=C4)O)O)OC
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
