3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 89 0 1 0 0 0 0 0999 V2000
-3.0997 -0.7036 0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9792 0.6293 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 0.0524 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7399 -2.5307 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8768 1.6070 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -0.5252 0.2988 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0800 0.5864 -0.5032 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4960 0.5636 -0.5859 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2113 -0.4412 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6291 -0.8221 -0.0784 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3510 -1.9383 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 -1.9462 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1728 -0.9930 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -1.3327 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 0.9637 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 1.6267 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 -0.2309 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 1.9238 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8996 -0.4367 1.2523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4479 0.9527 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 1.0160 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -0.7228 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 1.3122 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5358 2.0884 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8404 0.3553 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4010 2.0620 1.2461 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6160 -1.5028 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6978 -1.9988 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 1.6606 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1535 0.1923 0.9345 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4852 2.3297 2.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 -0.1998 0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8292 -1.6807 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1906 -1.9992 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0092 -2.0421 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9813 0.9832 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 1.1418 -3.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 0.2433 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4835 -0.8935 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -2.5125 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -2.5282 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 -2.9277 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 -1.8486 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -1.7156 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 -2.2141 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0107 1.7196 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 2.6250 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 0.7277 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0368 -0.2000 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -1.0030 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3632 2.8025 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -0.5785 2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3303 0.2491 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 1.2308 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0609 1.9373 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1464 -1.7328 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -0.0181 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -0.6421 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0352 0.8599 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6444 2.2431 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 3.0862 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 2.9940 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 -0.8185 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7049 -1.6290 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1739 -2.4773 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2700 -2.9957 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7891 -2.0927 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4602 -1.6780 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 2.3365 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 1.8144 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 0.0661 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 1.4615 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 3.1603 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5029 2.6037 3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2308 0.4183 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9800 -1.3385 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5369 -3.0349 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3191 -1.9155 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8741 -1.3990 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3164 -3.0836 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7402 -1.9623 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0189 -3.4537 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.1928 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 1.4795 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2677 1.8927 -3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 30 1 0 0 0 0
2 25 2 0 0 0 0
3 32 1 0 0 0 0
3 36 1 0 0 0 0
4 33 1 0 0 0 0
4 82 1 0 0 0 0
5 36 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 38 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 25 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 24 2 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
26 29 1 0 0 0 0
26 31 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 75 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 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 37 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate
4.2 InChl
InChI=1S/C32H48O5/c1-18-16-21(27(29(5,6)35)36-19(2)33)37-22-17-32(9)20(26(18)22)10-11-24-30(7)14-13-25(34)28(3,4)23(30)12-15-31(24,32)8/h10-11,18,21-24,27,35H,12-17H2,1-9H3/t18-,21+,22+,23+,24+,27-,30+,31+,32+/m1/s1
4.3 InChlKey
YDONEKYGVGENMF-XEDHJYNPSA-N
4.4 Canonical SMILES
CC1CC(OC2C1=C3C=CC4C5(CCC(=O)C(C5CCC4(C3(C2)C)C)(C)C)C)C(C(C)(C)O)OC(=O)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H](O[C@@H]2C1=C3C=C[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)[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
