3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 1 0 0 0 0 0999 V2000
7.1521 1.4540 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1521 1.4540 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0058 -2.2315 -0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 -2.2315 0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 -3.3755 -0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1857 -3.3756 0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 2.5399 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 2.5399 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 2.1898 1.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 2.1898 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8419 2.1549 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 2.1549 -1.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8082 -0.9600 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -0.9600 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3069 -0.9308 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3069 -0.9308 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0797 0.2075 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 0.2075 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6753 0.1933 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 0.1933 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7465 0.4439 -0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7466 0.4439 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9873 -0.9960 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -0.9961 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 0.0057 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 0.0057 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -1.0312 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 -1.0311 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -2.1410 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 -2.1410 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 -2.1601 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 -2.1601 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 1.4098 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 1.4098 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8436 1.3754 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8436 1.3754 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 1.2472 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 1.2473 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2575 0.6047 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2575 0.6047 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6114 -1.1080 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7455 -1.7104 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6114 -1.1079 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7455 -1.7105 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4239 0.6354 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4239 0.6354 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7099 -3.0466 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7099 -3.0466 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6094 0.4892 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5518 1.6099 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7704 -0.1273 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6094 0.4893 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5518 1.6100 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7704 -0.1273 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0872 -2.1107 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 -2.1107 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 -4.0446 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8821 -4.0446 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 22 1 0 0 0 0
2 36 1 0 0 0 0
3 27 1 0 0 0 0
3 55 1 0 0 0 0
4 28 1 0 0 0 0
4 56 1 0 0 0 0
5 31 1 0 0 0 0
5 57 1 0 0 0 0
6 32 1 0 0 0 0
6 58 1 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 29 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 30 2 0 0 0 0
15 21 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 22 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 24 1 0 0 0 0
20 34 1 0 0 0 0
21 39 1 0 0 0 0
21 45 1 0 0 0 0
22 40 1 0 0 0 0
22 46 1 0 0 0 0
23 27 1 0 0 0 0
23 31 2 0 0 0 0
24 28 1 0 0 0 0
24 32 2 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 28 2 0 0 0 0
26 38 1 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 32 1 0 0 0 0
30 48 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
39 49 1 0 0 0 0
39 50 1 0 0 0 0
39 51 1 0 0 0 0
40 52 1 0 0 0 0
40 53 1 0 0 0 0
40 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(6,7-dihydroxy-3-methyl-1,9,10-trioxo-3,4-dihydrobenzo[h]isochromen-8-yl)-6,7-dihydroxy-3-methyl-3,4-dihydrobenzo[h]isochromene-1,9,10-trione
4.2 InChl
InChI=1S/C28H18O12/c1-7-3-9-5-11(29)15-17(13(9)27(37)39-7)23(33)25(35)19(21(15)31)20-22(32)16-12(30)6-10-4-8(2)40-28(38)14(10)18(16)24(34)26(20)36/h5-8,29-32H,3-4H2,1-2H3
4.3 InChlKey
LRSMMSOKJBQFJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C3C(=C2C(=O)O1)C(=O)C(=O)C(=C3O)C4=C(C5=C(C=C6CC(OC(=O)C6=C5C(=O)C4=O)C)O)O)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
