3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 82 0 1 0 0 0 0 0999 V2000
-2.5276 -3.0512 -0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -1.5436 2.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 -0.9970 -3.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -2.0635 0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9032 -1.9120 -1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7417 -2.5621 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9656 -1.3063 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8439 -1.0071 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 -2.2677 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -0.2621 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -0.1201 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 -1.4967 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 0.5841 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 0.8671 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6737 -1.0738 2.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 0.0561 2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 1.5678 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2690 1.7089 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 1.3197 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 2.3697 1.0366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1027 1.8928 2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -1.6350 3.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 3.3393 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 3.7734 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2570 1.9281 -1.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9337 2.6124 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 0.7735 -2.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 2.9985 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8133 -0.0507 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 2.9283 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -0.7966 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0705 -1.6126 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2573 -2.6593 -1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 -2.3024 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -3.0721 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 -3.3591 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -3.2364 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7808 -2.3423 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1312 -1.4916 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7111 -1.0163 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 0.4956 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 0.9983 -2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5474 -0.3140 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0711 0.3235 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 2.2243 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8613 2.4751 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 2.0708 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 1.0811 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 1.4722 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 1.1657 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 2.7491 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 -2.6087 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5341 -0.9474 4.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0184 -1.7773 4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 4.2452 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1905 2.9171 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 4.5517 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 4.2616 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 1.4953 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 3.0090 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 1.8719 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 0.0902 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 1.1838 -3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 3.0931 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 2.3726 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 3.9886 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 0.5803 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8874 -0.7728 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 3.7001 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3542 2.4392 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 3.4200 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 -0.0763 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9142 -1.4559 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9321 -0.9333 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 -3.2796 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4920 -2.1972 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0947 -3.3246 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -3.0133 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 -1.5657 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9847 -2.8475 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 7 2 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 28 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 30 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7a-methyl-1a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione
4.2 InChl
InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
4.3 InChlKey
KUTXFBIHPWIDJQ-LKUDQCMESA-N
4.4 Canonical SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)C
4.5 lsomeric SMILES
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)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
