3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 72 0 1 0 0 0 0 0999 V2000
0.6133 -0.5148 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 2.5951 -0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -2.6670 0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6762 0.3806 0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 -2.3660 -1.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 1.3929 2.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 -4.3805 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7345 2.4716 1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 -2.2841 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1895 0.3099 -0.7868 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3720 -0.8537 0.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4815 0.9440 -1.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2129 1.2587 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8106 -1.2105 0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8124 -2.1626 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9499 -0.6807 -0.2526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5193 -0.1528 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 2.0422 -0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2656 1.1810 -0.6716 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0868 -0.1424 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1780 0.7716 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 -2.3660 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 1.5748 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 2.7999 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 -3.2072 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -1.3906 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -0.9113 2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 1.6484 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 0.0385 -0.5078 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0270 2.4339 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 1.3149 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 2.4752 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 0.1037 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4224 -1.1602 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3528 1.4007 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -0.9633 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2448 0.2761 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6808 -0.0698 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -1.4769 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 0.2662 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -0.9531 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5610 2.7727 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 1.2494 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 -0.3385 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0153 -2.3728 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 -3.3751 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 2.3671 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 0.8231 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 2.0119 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 2.5608 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 3.8756 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 -1.0978 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -1.9915 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4262 -1.4914 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 0.1477 2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 -1.2200 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 3.3899 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 -3.1978 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7187 3.4345 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 -0.8571 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4707 0.8566 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1105 0.3584 -2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 2.3212 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4781 -1.8268 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2614 0.4567 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 14 1 0 0 0 0
3 25 1 0 0 0 0
4 16 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 58 1 0 0 0 0
6 21 2 0 0 0 0
7 25 2 0 0 0 0
8 28 2 0 0 0 0
9 34 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 22 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 24 1 0 0 0 0
18 28 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
19 43 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 35 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5R,8S,9R,17R,18S,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,13,15-triene-4,10,22,29-tetrone
4.2 InChl
InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14-,15+,16-,18+,20+,23+,24-,25-,26-,27-,28-/m0/s1
4.3 InChlKey
KUSIVZBQAMNZCO-MVBDKYCCSA-N
4.4 Canonical SMILES
CC12CC3C4(C56C1C(C7C=CC8=CC=CC(=O)C8(C7CCC5(C(=O)O4)O)C)(C(=O)O6)OCC2C(=O)O3)C
4.5 lsomeric SMILES
C[C@]12C[C@@H]3[C@]4([C@@]56[C@H]1[C@@]([C@@H]7C=CC8=CC=CC(=O)[C@@]8([C@H]7CC[C@@]5(C(=O)O4)O)C)(C(=O)O6)OC[C@H]2C(=O)O3)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
