3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
1.0101 -2.2282 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 0.6591 0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2179 -1.8167 0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3712 -0.2646 -0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -3.2064 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 0.3100 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 0.1894 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 2.7976 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 1.5774 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 2.6771 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0623 1.3195 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0064 -0.8375 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 -1.0725 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2036 1.6805 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 1.1579 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4001 -0.7252 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 0.5336 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -2.1844 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2015 -1.2441 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -0.1189 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0355 0.7962 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 3.6930 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2044 2.9350 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 3.4638 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3140 2.8445 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 2.6548 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0918 2.0312 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 -2.2393 0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1402 -1.5261 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7808 0.6151 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7373 1.7240 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1090 0.8382 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8363 -0.0599 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 29 1 0 0 0 0
4 20 1 0 0 0 0
4 30 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 20 2 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,13-dihydroxy-6-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-3-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-11-5-8-3-2-7-4-9(17)6-10-12(7)13(8)14(15(11)18)16(19)21-10/h4-6,17-18H,2-3H2,1H3
4.3 InChlKey
TZJITRARICBXCF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C3C(=C1)CCC4=C3C(=CC(=C4)O)OC2=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
