3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-1.9189 -1.3565 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 2.2248 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3594 2.8438 0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 -2.4910 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 -2.4920 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 -0.7379 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 0.6115 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.5499 0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8484 0.8015 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 -0.5406 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 -0.6240 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2327 -1.7017 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 1.6194 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -1.2656 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6866 0.9151 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7312 -0.4766 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -1.1339 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 1.6535 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1464 -0.3955 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 0.9961 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2287 0.4246 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2578 1.0905 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 2.3129 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 -1.6162 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 -0.0579 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4442 -0.1483 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1742 -2.6884 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2545 -1.3236 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -1.8631 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 2.8826 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 2.7397 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1068 -0.8986 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0236 1.5700 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2038 -2.9124 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 13 2 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
4.2 InChl
InChI=1S/C15H14O5/c1-15(2)6-9(17)11-12(18)7-4-3-5-8(16)10(7)13(19)14(11)20-15/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1
4.3 InChlKey
KGIQEUTUJPXAKQ-VIFPVBQESA-N
4.4 Canonical SMILES
CC1(CC(C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C
4.5 lsomeric SMILES
CC1(C[C@@H](C2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O)C
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
