3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.7919 -1.1486 0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 2.1286 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9993 -1.5088 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 -0.9552 0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7715 -0.1716 0.5446 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3673 -0.3324 -0.9072 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3511 0.4943 -0.7201 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8422 0.5097 -0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5431 -0.2994 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 -0.2349 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -0.9577 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 -1.0329 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 0.8765 1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5566 -0.6295 0.0692 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9902 -1.3254 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 1.5607 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 1.0433 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3142 -2.4713 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9013 1.9409 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9876 -0.8317 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 0.8512 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 0.6484 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 1.8458 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 1.5226 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 0.5604 -2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7585 -1.1863 -2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 -1.2452 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 0.2737 -2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 0.0264 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1124 -1.6325 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 -2.1168 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 -0.6531 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 0.3630 2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 1.4381 1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -0.8687 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 -2.4119 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 -1.0598 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 2.4798 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 1.2003 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2032 -2.9374 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2271 -3.0566 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 -2.6324 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 2.2692 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 2.8305 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8423 0.6995 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -0.2068 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 1.5594 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 1.6387 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7740 2.8828 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 20 1 0 0 0 0
2 17 2 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R,8R,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
4.2 InChl
InChI=1S/C20H26O3/c1-12-13-5-9-18(3)19(11-13,15(12)21)10-6-14-17(2)7-4-8-20(14,18)23-16(17)22/h13-14H,1,4-11H2,2-3H3/t13-,14-,17-,18+,19+,20+/m1/s1
4.3 InChlKey
JZONYWULSJTTAI-IXFQNSDBSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@@]3(CC[C@H](C4)C(=C)C5=O)C)OC2=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
