3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
3.1349 0.6540 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 2.6885 0.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3660 0.4716 -0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8367 -0.9535 -0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3553 -1.1645 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2590 1.5169 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2460 -0.0984 0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0621 -2.1133 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 0.7595 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3718 -1.5061 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 -0.1427 0.6999 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7603 1.3129 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -2.5147 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 0.6784 -2.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 -0.2808 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7376 1.8907 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9767 -1.3423 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4752 -2.1370 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 -0.2721 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0467 1.8250 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5502 0.7277 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6822 -1.0399 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -1.2037 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 -2.1557 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 2.5348 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 1.4930 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1634 -1.9138 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 -3.0063 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 -0.3007 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 2.0769 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9915 1.5380 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -2.7658 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5603 -3.4566 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5047 0.3805 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3922 1.7320 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 0.1115 -2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 -0.1699 2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 0.4564 2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6250 -1.2757 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 2.7444 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 -0.9096 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -0.6968 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -2.3111 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -1.5325 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 -2.2411 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7521 -3.1347 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 -1.2794 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5616 0.5127 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3324 1.7597 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 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 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,6R,10R,12R)-12-ethenyl-1,7,7,12-tetramethyl-5-oxatricyclo[8.4.0.02,6]tetradec-2-en-4-one
4.2 InChl
InChI=1S/C19H28O2/c1-6-18(4)9-10-19(5)13(12-18)7-8-17(2,3)16-14(19)11-15(20)21-16/h6,11,13,16H,1,7-10,12H2,2-5H3/t13-,16+,18-,19-/m1/s1
4.3 InChlKey
HJTIEBXNTWYKEY-ZFKCKOODSA-N
4.4 Canonical SMILES
CC1(CCC2CC(CCC2(C3=CC(=O)OC31)C)(C)C=C)C
4.5 lsomeric SMILES
C[C@]1(CC[C@@]2([C@@H](C1)CCC([C@@H]3C2=CC(=O)O3)(C)C)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
