3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-4.8404 -0.0266 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0202 -3.0666 -2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 3.1105 -1.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 1.8837 1.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 -1.5032 1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0115 1.4543 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 -3.2878 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 1.9726 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 -1.9038 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 1.5479 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 0.5191 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 0.1535 -0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0908 -3.4421 -0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5233 1.2497 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 -0.7495 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 2.7024 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9226 0.6605 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5392 3.1187 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -1.7435 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7681 -1.1063 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -2.7324 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 3.4940 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6931 -0.4693 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8478 -1.8358 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9748 1.3088 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 2.2265 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2272 -3.7288 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 -3.8837 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 0.2253 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 -4.5118 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6108 0.3726 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -0.8227 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 3.7237 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8532 -2.6124 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9163 -2.9776 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 4.4009 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -0.3793 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8915 -1.5507 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9768 0.0019 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5939 -3.6229 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 3.9380 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 1.7761 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 39 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 41 1 0 0 0 0
4 17 1 0 0 0 0
4 42 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 14 2 0 0 0 0
8 18 1 0 0 0 0
9 15 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 24 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z)-3,8,12,17-tetrahydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
4.2 InChl
InChI=1S/C19H18O5/c20-13-3-6-18(23)19(24)10-12-2-5-17(22)15(9-12)14-8-11(7-13)1-4-16(14)21/h1-6,8-9,13,19-22,24H,7,10H2/b6-3-
4.3 InChlKey
OJIUVQVUWGUCHF-UTCJRWHESA-N
4.4 Canonical SMILES
C1C(C=CC(=O)C(CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O
4.5 lsomeric SMILES
C1C(/C=C\C(=O)C(CC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O)O
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
