3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.3435 1.6197 -0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 1.1158 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3739 0.5860 0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4611 -0.5305 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8919 -0.2190 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 0.1789 0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8993 1.9436 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 -1.9420 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1549 1.3069 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 2.0645 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3836 -1.2465 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 -2.2982 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 1.2075 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 0.7666 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 -0.8202 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9496 -0.8512 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 0.8492 -0.3127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6226 -1.5626 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -0.5423 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9395 -0.6228 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 0.7712 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8587 -1.7745 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5887 -0.5503 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 0.1484 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 2.7715 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4867 2.1293 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7572 -2.0189 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7042 -2.6950 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2301 1.5117 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 1.7156 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7358 1.6946 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 3.1243 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 -3.2850 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8868 -2.3809 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 1.2396 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7571 2.2309 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -0.1392 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 1.0473 -2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 1.5757 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1482 -1.9154 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 -0.5084 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 -0.5061 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8232 -1.9363 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8845 -0.4368 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 -0.6669 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 1.0035 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9071 -2.5965 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4824 -1.8779 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3199 -2.7158 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5161 -1.6332 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
4.2 InChl
InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16-,17-,20+/m1/s1
4.3 InChlKey
ZXEVPUOHSXARBR-VIPLHTEESA-N
4.4 Canonical SMILES
CC1=C2C=C3CCC4C(CCCC4(C3CC2OC1=O)C)(C)C
4.5 lsomeric SMILES
CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CCCC4(C)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
