3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 92 0 1 0 0 0 0 0999 V2000
2.6728 3.2172 -0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 -0.7871 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9355 0.1455 0.6828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6655 0.1314 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 -2.5916 -0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3035 1.5738 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -0.5115 -0.2839 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5870 0.7579 -0.5466 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1420 0.5737 -0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2262 -0.2407 -0.9194 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5388 -0.9446 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2908 -1.8018 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9259 2.0675 0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3182 1.0357 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 -1.7358 -1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 -1.2796 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0754 -1.2248 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 1.1952 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 2.2806 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 -0.7463 1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8083 -0.6112 0.4585 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4330 0.8352 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9240 1.3282 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -0.0969 -2.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 0.6282 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7316 -0.1042 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3040 1.8124 1.1239 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7750 -1.3713 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3208 -2.5352 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 1.4586 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 -0.0503 0.9421 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0067 1.8061 2.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.3693 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8383 -1.8772 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 -2.1382 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7540 -2.4615 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 1.1034 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6904 1.5283 -2.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5867 0.8873 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -1.3266 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 -2.1021 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 -2.6470 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 2.0440 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 -2.7633 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 -1.2878 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -2.2064 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -1.5900 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 1.0501 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 2.2821 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 2.5930 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 3.1216 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 0.0856 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4758 -0.8850 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -1.6447 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 -1.0267 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 0.8416 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9941 1.4095 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 2.3587 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -1.0507 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 0.6220 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 0.2519 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6165 -0.0785 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4342 1.4392 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 2.8296 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8461 -1.5706 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7032 -0.4728 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3653 -2.2058 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 -2.7297 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -2.4882 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -3.3975 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 3.9936 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 1.7948 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4453 2.0261 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9037 -0.3775 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1712 0.8235 3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 2.5263 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9651 2.0891 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1575 0.1285 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0027 -1.5845 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4828 -3.2050 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2889 -1.8623 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0576 -3.5151 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 -2.4481 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3972 -1.9172 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 -3.5360 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4483 2.3098 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9777 0.6775 -3.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7266 1.9324 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 71 1 0 0 0 0
2 21 1 0 0 0 0
2 31 1 0 0 0 0
3 26 2 0 0 0 0
4 33 1 0 0 0 0
4 37 1 0 0 0 0
5 34 1 0 0 0 0
5 85 1 0 0 0 0
6 37 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 22 2 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 26 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
22 27 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 34 1 0 0 0 0
33 78 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
37 38 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate
4.2 InChl
InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1
4.3 InChlKey
KFWYQAKZMXFEFB-XKFNBYHKSA-N
4.4 Canonical SMILES
CC1CC(OC2C1=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)O)C(C(C)(C)O)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)OC(=O)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
