3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.0514 2.3978 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -0.5022 -2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0767 -1.1453 2.2982 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2135 -2.6021 -1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 2.9346 -0.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8558 0.5160 -2.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 0.1676 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5237 -0.4785 -0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0993 -0.8210 -0.0476 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6310 0.6340 0.0945 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9330 1.3608 0.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4916 -0.1814 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 -1.5687 1.0750 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0719 0.5825 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 0.5313 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 -0.8094 1.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3088 1.9743 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1158 -1.4999 -1.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3007 0.9033 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -1.9746 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 2.0785 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 0.2144 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 -0.6741 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 -1.2968 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2987 0.4244 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -1.1654 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -1.0271 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8793 -1.5611 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 1.0716 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -2.4731 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 1.4711 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1247 0.7927 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7896 0.5942 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 1.3502 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9422 -0.9247 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6466 2.5101 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2406 2.7428 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0971 -1.8914 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 0.4418 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 1.3780 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 -2.7670 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -2.4122 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 -1.7462 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3544 -0.9021 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 -2.0983 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2327 0.8697 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 1.2153 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 -0.3299 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 -1.8927 2.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -3.1860 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 -1.7849 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1145 -0.9655 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 20 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
4.2 InChl
InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1
4.3 InChlKey
WZYJEEIAFBHYJS-SONIPUFESA-N
4.4 Canonical SMILES
CC1(CCC2C3(C1C(OC3)O)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C
4.5 lsomeric SMILES
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)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
