3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
-0.8932 0.7480 0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 3.0676 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -2.5519 -1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 1.2370 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6813 2.6629 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.1746 -2.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 -0.5810 1.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3623 -1.2608 0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5281 -0.3324 -1.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7540 0.8462 -0.4061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9388 -1.1636 0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0508 -0.7353 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 -1.4558 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -1.4892 0.4662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2277 0.2424 0.9094 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2408 -0.3787 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3631 -1.5589 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 0.3760 2.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 0.9049 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7565 -0.2057 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6171 2.2666 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7010 0.7532 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 -0.0193 -2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3790 -2.3282 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -1.4795 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8759 -2.6827 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6214 2.2824 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 -0.2200 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 2.0399 1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 -0.7680 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9848 0.6095 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1225 -2.3340 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 0.1364 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 -1.5152 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 -1.1027 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 -2.4811 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 0.9569 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 -1.3446 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 0.1942 3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 1.4386 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2489 0.0483 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 -0.1816 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 2.7020 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 2.3775 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2900 0.7326 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9776 0.3376 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8803 -0.9082 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1900 -2.1498 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 -2.5462 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 -3.2638 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 -2.4855 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3308 -3.6307 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7010 -2.7258 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 -2.6289 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -1.0442 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -0.6254 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7610 0.2850 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 2.5057 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 1.8494 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 2.7899 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 -1.2613 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 17 2 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 27 2 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 28 1 0 0 0 0
22 29 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 30 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4R,10S,11S,15S)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricosa-8,16-diene-7,14,18-trione
4.2 InChl
InChI=1S/C25H30O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23?,24-,25?/m0/s1
4.3 InChlKey
FJUKORDKRQJGNE-XZEHWELISA-N
4.4 Canonical SMILES
C[C@@]12C[C@@]34CC[C@@H]5[C@@]([C@@H]3CC(C1=O)(C6(O4)COC(=O)C6=C2)C)(C=CC(=O)OC5(C)C)C
4.5 lsomeric SMILES
-
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
