3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
5.1515 -0.1918 0.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -1.5850 0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 0.5715 -0.4470 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8849 0.6621 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 1.6832 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -0.8588 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 1.6197 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9433 -0.3619 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5170 0.3392 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5344 2.0610 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6574 0.7337 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -1.3102 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1783 -1.8516 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 -0.6042 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -1.6428 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 1.2762 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4918 -1.3644 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 0.5104 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 -0.8122 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3395 1.1261 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0516 0.7763 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1017 2.6512 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2804 1.6879 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 1.2811 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 2.6387 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 0.3431 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 1.0738 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -0.6519 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4629 2.0907 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 2.3479 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 2.8291 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -2.3906 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 -2.8328 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2156 -2.4140 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 2.3134 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -2.4079 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6438 1.1122 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3498 2.1728 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 0.5956 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5911 -1.0833 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 19 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 15 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R)-14-hydroxy-7,7,13-trimethyltricyclo[9.4.0.03,8]pentadeca-1(11),2,4,12,14-pentaen-6-one
4.2 InChl
InChI=1S/C18H20O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h5,7-10,15,19H,4,6H2,1-3H3/t15-/m1/s1
4.3 InChlKey
CGDLYSDMNSOBAM-OAHLLOKOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C3C=CC(=O)C(C3CC2)(C)C)C=C1O
4.5 lsomeric SMILES
CC1=CC2=C(C=C3C=CC(=O)C([C@@H]3CC2)(C)C)C=C1O
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
