3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.6576 0.8840 -1.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1162 2.9292 0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 -1.3428 -2.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -2.7575 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4279 -2.2168 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9282 0.6402 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2254 -0.6209 -0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4755 0.5504 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 1.6297 -0.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7604 -1.9243 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.7636 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -0.4369 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2724 -1.9832 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 2.0020 -0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5000 -0.4600 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 0.7898 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 1.7270 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 0.6431 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -1.5805 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 1.0278 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1949 0.0808 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 -1.2940 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6662 0.3275 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1896 0.8367 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0005 1.3123 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 0.9060 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1246 2.5270 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -2.0784 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4811 -2.7829 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8777 -0.8673 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 -0.7437 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -2.0854 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 -2.8871 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 2.4858 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 2.6936 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9732 1.6810 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3623 1.7109 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2264 1.6089 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 -0.1411 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 0.5466 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 2.0499 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 3.7112 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -0.6045 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 1.8199 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 0.1415 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2808 0.9337 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 2.3084 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0861 1.4254 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 0.9573 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 19 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
16 20 1 0 0 0 0
17 35 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
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8S,9S,10S)-8-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
4.2 InChl
InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
4.3 InChlKey
IQNNDXVLTVLXLJ-FORWCCJISA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C(=O)C1=O)C34CCCC(C3C(C2O)OC4=O)(C)C
4.5 lsomeric SMILES
CC(C)C1=CC2=C(C(=O)C1=O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2O)OC4=O)(C)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
