3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
5.2446 -0.5210 0.5282 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9287 0.7758 -1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.3839 2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -0.3914 -0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1616 0.4478 0.3775 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6489 0.0369 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -0.0173 0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3354 -1.8997 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 1.9651 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7982 -1.4980 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -2.2962 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9157 -0.1035 -1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5171 2.3324 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4144 1.4884 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 0.6714 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 0.4997 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 -0.8821 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 2.0717 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -0.6485 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9794 -0.7781 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -1.1296 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 -0.5312 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8792 -0.5318 -0.8610 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2375 1.3231 -1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 0.2133 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 -0.2236 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1791 -2.1739 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 -2.5126 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 2.5368 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9483 2.2993 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7989 -1.8131 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7206 -1.7753 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 -2.1807 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 -3.3630 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 0.9546 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 -0.4178 -2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 -0.6562 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5282 2.1836 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3388 3.4019 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6591 1.7578 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2404 0.4595 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6053 0.2736 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 1.5732 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2589 0.3145 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7287 -0.0283 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7802 -0.7121 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 -1.9425 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 1.5237 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 3.1536 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 -0.4017 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5400 -2.2203 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 -0.7161 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 -1.1768 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5358 1.4882 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2304 2.2906 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9600 0.6733 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 2 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
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
4.2 InChl
InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17-,18?,21+/m0/s1
4.3 InChlKey
AXVHMYNDGVQIQD-CDRZHGAUSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC=C3CC(OC3=O)OC)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C/3\CC(OC3=O)OC)(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
