3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 38 0 1 0 0 0 0 0999 V2000
-0.0034 -0.1613 -1.9204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -0.8482 1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 -3.0406 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2564 0.3577 1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1513 1.8795 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1138 1.9859 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -1.7972 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8575 -1.0757 -1.1849 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1517 -0.8678 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 -2.0333 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -0.2995 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 0.0209 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 -0.2202 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 -0.8233 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 0.9821 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1565 0.1445 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8998 0.3821 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0971 1.0174 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 0.5590 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9416 1.1433 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1034 1.2358 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 1.4589 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 -1.7980 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 -2.4259 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5481 -2.8013 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 -1.5109 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3052 -3.6093 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 1.6643 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 0.3312 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 0.6267 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 1.6679 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8868 1.1587 0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 2.3086 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 1.9372 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 21 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol
4.2 InChl
InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m0/s1
4.3 InChlKey
GLMPLZUBQDAZEN-JKSUJKDBSA-N
4.4 Canonical SMILES
C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)O
4.5 lsomeric SMILES
C1[C@@]2([C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)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
