3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-4.9517 -1.2316 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -2.2420 -1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0022 0.8571 0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -0.0704 0.3793 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2706 0.1798 -0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4511 -0.8019 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -1.5739 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 0.8061 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6555 1.6775 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -2.2633 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 -2.5096 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 0.3151 1.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 2.5564 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 2.2795 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5545 -0.6764 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1462 -0.5341 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 0.5499 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4793 3.2845 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 0.0642 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -0.1764 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6682 0.5674 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 -1.3351 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 -0.0381 0.7221 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3064 0.3152 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0453 -0.0359 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 -1.8030 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2824 -1.8069 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 0.5199 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5681 1.8528 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 2.0078 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7190 -2.9516 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 -2.5387 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -2.4130 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 -3.5464 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2536 1.3516 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6139 -0.3160 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 0.1967 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.3663 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 3.6090 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3137 -1.4587 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 -0.7776 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0758 0.2845 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -0.7851 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 -1.1467 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4599 0.5098 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 0.7796 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 3.1314 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8433 4.3069 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 -0.1967 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 1.4975 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 -0.2995 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0329 1.0677 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4911 0.0781 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4411 -0.5770 -0.1770 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 22 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 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 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 17 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 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
4.2 InChl
InChI=1S/C21H30O3/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/h8-9,13,16-18H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,18?,21+/m0/s1
4.3 InChlKey
BQAWJLFWEBGZIH-MZBNRDNVSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2C=CC3=CC(OC3=O)OC)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=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
