3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-1.1247 0.5166 1.8154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5324 -1.7967 -2.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6832 0.3286 -1.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 3.0623 -1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 1.4887 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2293 -0.1383 0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 1.6276 3.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 -0.9858 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8174 -0.6417 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 -0.1981 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9184 -0.6162 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6447 0.1081 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 -2.1867 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 -2.6037 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -1.0604 -1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 0.4490 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 -1.8215 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5041 1.0711 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4215 0.0257 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 -0.7275 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1140 0.2044 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 1.8739 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 1.4679 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0684 -3.8884 2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 1.2330 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 1.6157 2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 1.2678 2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -3.2146 -2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7151 -0.5969 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 4.1361 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 -2.8064 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0278 -2.1575 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9764 -1.0548 -2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 2.0597 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 -3.8541 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1758 -4.0979 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 -4.7140 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7618 1.5125 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8486 2.2030 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -3.5329 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 -3.6165 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 -3.6168 -3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6682 -0.1850 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7709 -0.7516 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 -1.5528 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 5.0485 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 4.2850 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 3.9856 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
3 29 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 18 2 0 0 0 0
6 21 2 0 0 0 0
7 27 2 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
19 20 2 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
4.2 InChl
InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3
4.3 InChlKey
SQTLGMZYHSFVGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C2C(=C1)C(=O)C=C(C2=O)OC)C3=C(C=C(C4=C3OC(=O)C=C4)OC)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
