3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 76 0 1 0 0 0 0 0999 V2000
-0.7318 -0.1071 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9044 -2.1898 -0.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -2.4006 0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 2.5600 0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7689 -0.7641 1.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 2.3217 -1.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -1.0303 -2.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9353 4.3552 -0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 2.4247 0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6689 -2.6801 2.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6895 0.7697 -0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2631 -0.0058 -1.2340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3139 -1.0641 -0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4470 -0.9385 -0.9080 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2536 -1.0971 -0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0438 0.2940 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2464 -1.1153 0.0705 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7025 1.2352 1.0274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6373 0.2365 -0.3184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0372 2.1030 -0.4955 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3689 -2.2675 0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8945 -2.1486 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 0.3800 1.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9998 -0.7299 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 -0.0741 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1417 -2.1417 0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4227 1.5089 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3946 2.3214 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -1.1714 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 3.1538 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -2.9497 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 -1.4628 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 1.4042 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 0.5319 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 1.3596 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1356 -1.8746 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2779 0.0500 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6178 1.2032 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5665 0.6565 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 -1.3475 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 0.4541 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -3.0277 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 -3.1374 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5925 -1.9404 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7733 0.9702 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7859 0.7901 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -0.6624 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -2.8300 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1981 2.2379 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 1.1874 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 3.3829 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 2.1541 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -2.0177 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2889 -1.3670 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9625 -3.9378 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -3.1557 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 -2.0844 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 -0.6353 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 -2.0648 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 2.1387 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 0.4654 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.7910 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 1.5855 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0909 0.2967 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 -0.0705 -2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6441 3.1677 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2797 -0.0169 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0628 2.0604 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 30 1 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 20 1 0 0 0 0
6 66 1 0 0 0 0
7 24 2 0 0 0 0
8 30 2 0 0 0 0
9 35 2 0 0 0 0
10 36 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 22 1 0 0 0 0
13 40 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 32 1 0 0 0 0
15 24 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 31 1 0 0 0 0
26 36 1 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 37 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 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 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 38 1 0 0 0 0
37 38 2 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,6S,11R,12S,15R,18S,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
4.2 InChl
InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1
4.3 InChlKey
VSLWNSSUMFSGFF-IFSNGKJOSA-N
4.4 Canonical SMILES
CC12CC3C4(C56C1C(=O)C(O5)(C7CC8C9(O8)CC=CC(=O)C9(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C
4.5 lsomeric SMILES
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@@]6(C(=O)O4)O)C)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
