3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
1.8765 -3.4200 0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 -0.8659 1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 0.8243 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 3.1985 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 -3.2300 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 -2.3401 -2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 0.9363 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 -0.4919 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0908 1.1724 3.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1759 -2.3897 2.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2027 0.8399 -2.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6234 -1.0327 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1491 -0.5447 -0.0176 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9745 -1.4997 0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2705 -1.2624 -0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5991 -2.9570 0.7683 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4351 0.7962 -0.5875 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1267 2.1726 -0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6933 -2.5821 -0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5442 -3.5789 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6615 2.3893 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1078 -2.1284 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -0.4451 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2596 2.4345 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 1.3653 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 -1.5790 -2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 0.3135 0.0954 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7739 2.0134 2.5152 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0191 1.3143 2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 3.8162 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 2.3742 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7615 0.5029 3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1919 -1.7118 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6122 0.8439 -1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -1.6985 3.8042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5777 0.1446 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0546 0.8704 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7642 0.9314 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 0.2872 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4735 1.4790 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3461 0.3122 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8287 1.5042 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7650 0.9209 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6417 -0.3154 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 -3.2226 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 0.8028 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -2.3503 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 -3.9256 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8980 -4.4861 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1228 -1.7689 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -2.1820 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4260 3.5146 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2440 2.0036 1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -2.1684 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 -0.6806 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4892 -0.4631 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 2.8953 3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6031 4.5970 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 3.9449 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9398 4.0331 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 3.2539 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6397 1.5141 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 2.4104 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 2.9986 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5582 -2.7123 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -1.7300 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 1.0356 3.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 0.3395 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2760 -0.4664 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 1.7012 3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 -1.7010 3.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 -2.6007 4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 -0.8183 4.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5926 1.2876 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6492 0.2887 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 1.7707 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -0.1940 -2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 1.9518 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0751 -0.1428 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1555 1.9802 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8202 0.9408 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 17 1 0 0 0 0
3 34 1 0 0 0 0
4 18 1 0 0 0 0
4 64 1 0 0 0 0
5 19 1 0 0 0 0
5 65 1 0 0 0 0
6 26 1 0 0 0 0
6 66 1 0 0 0 0
7 27 1 0 0 0 0
7 36 1 0 0 0 0
8 23 2 0 0 0 0
9 28 1 0 0 0 0
9 70 1 0 0 0 0
10 33 2 0 0 0 0
11 34 2 0 0 0 0
12 36 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 27 1 0 0 0 0
25 29 2 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
29 32 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 35 1 0 0 0 0
34 37 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 41 1 0 0 0 0
39 77 1 0 0 0 0
40 42 2 0 0 0 0
40 78 1 0 0 0 0
41 43 2 0 0 0 0
41 79 1 0 0 0 0
42 43 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
4.2 InChl
InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
4.3 InChlKey
SYDMVWLQJZBPIU-VHLOTGQHSA-N
4.4 Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)CO)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
