3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 1 0 0 0 0 0999 V2000
-0.2823 -0.7712 1.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 1.1638 -1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 2.8374 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 0.5102 -1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5246 -1.6052 -0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6086 -2.2448 -1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 1.4112 0.9318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7121 0.2294 1.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2423 0.7183 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8418 2.0877 -0.1374 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7714 -0.3989 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3447 -0.5099 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 0.0908 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 1.1459 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 -1.3640 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.5025 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 0.2852 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3883 -0.9289 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9735 -0.5377 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -2.1179 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -1.6388 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 3.8305 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1347 -0.6904 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 2.1366 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1915 0.5738 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 2.7818 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 2.1015 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -2.3123 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 -1.8950 2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 -0.1578 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0067 -2.9748 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1236 -0.4098 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2601 -1.2018 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 4.3532 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6335 4.5615 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 3.3797 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6392 -1.7829 -2.5495 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 10 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 37 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
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 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 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,12R,20S)-20-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
4.2 InChl
InChI=1S/C17H14O6/c1-19-17-15-10-5-13-14(21-7-20-13)6-12(10)22-16(15)9-3-2-8(18)4-11(9)23-17/h2-6,15-18H,7H2,1H3/t15-,16-,17-/m0/s1
4.3 InChlKey
BARRXUGKUYTIQH-ULQDDVLXSA-N
4.4 Canonical SMILES
COC1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
4.5 lsomeric SMILES
CO[C@@H]1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
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
