3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
3.9984 -0.0365 1.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 -0.9461 2.4294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 3.2799 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 0.7986 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -1.6400 1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2687 -1.8154 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8002 0.0881 0.7622 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 0.9112 0.9669 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8780 0.9980 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0769 -0.3675 0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2208 -0.4491 1.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3203 -1.6309 0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7846 -1.4442 0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3613 1.9625 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3329 -0.4109 1.2767 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1868 1.9919 -0.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2395 2.1798 1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 -2.3355 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 -2.8673 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 -0.1928 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9961 1.5912 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 3.2004 -1.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0521 -3.5667 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -3.8104 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 4.4944 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3499 4.3916 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8586 3.1128 -2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5974 0.1040 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 -4.5026 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6184 -0.6704 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 -0.3753 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0129 -1.1581 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4336 -0.8848 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6503 1.5305 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 -0.3272 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 -2.3068 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 -1.0312 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 0.3561 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 2.0944 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 1.9772 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 2.8640 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 2.6853 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8985 -2.6165 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8401 -1.6454 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1191 -2.8290 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -3.3002 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 -1.1185 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 2.3848 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 1.4340 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 0.6941 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8743 3.2324 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 -0.3156 3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -4.7210 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4742 4.6707 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5038 5.3538 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 4.3493 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 5.2898 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7186 -1.4970 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 3.2076 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4741 3.9262 -2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 2.1745 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 1.0046 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 -3.9827 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0331 -5.3640 -2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6277 -4.8827 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4179 -1.5695 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2031 0.5216 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8153 -2.0561 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2079 -1.6200 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 52 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 58 1 0 0 0 0
6 33 1 0 0 0 0
6 69 1 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 22 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
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 29 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 32 2 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E)-5-[(1R,2R,4S,5R,10R,11R,12R,13R,15R,16R,20S)-11,12-dihydroxy-2,7,16,20-tetramethyl-3,14,19-trioxapentacyclo[9.9.0.02,4.05,10.015,20]icos-7-en-13-yl]penta-2,4-dienoic acid
4.2 InChl
InChI=1S/C26H36O7/c1-14-9-10-17-16(13-14)22-25(4,33-22)23-24(3)21(15(2)11-12-31-24)32-18(20(29)26(17,23)30)7-5-6-8-19(27)28/h5-9,15-18,20-23,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t15-,16-,17-,18-,20-,21-,22+,23-,24-,25+,26+/m1/s1
4.3 InChlKey
IMBCJIVTDCKBCY-JYNMXDDLSA-N
4.4 Canonical SMILES
C[C@@H]1CCO[C@@]2([C@@H]1O[C@@H]([C@H]([C@@]3([C@H]2[C@@]4([C@@H](O4)[C@H]5[C@H]3CC=C(C5)C)C)O)O)/C=C/C=C/C(=O)O)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
