3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
-5.8051 1.6173 0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 2.3295 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -1.0336 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0135 -1.0631 -0.4161 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0742 0.4235 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8991 0.0323 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6255 0.6232 0.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3629 -0.0389 -0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9815 -1.4226 0.1374 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4261 -0.4860 -0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4260 -2.0484 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 -2.4715 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1540 1.4823 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 1.4325 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -2.4933 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -1.9010 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 0.9440 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0016 -0.3563 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0612 2.0265 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 -1.4495 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -0.7756 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4176 -1.1812 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7523 0.2284 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 0.6229 1.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 1.1398 -0.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3821 2.0497 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -1.8063 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5704 -1.0198 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6398 -1.1057 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4034 2.2479 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 3.4532 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 0.6301 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -0.1886 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3571 0.0926 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -0.3288 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 -3.0753 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -1.9405 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 -3.1945 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6023 -2.8678 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 1.3576 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5383 2.4926 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3083 1.7834 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 2.1494 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -3.4894 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3373 -2.3507 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4605 -2.6470 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0561 -2.1608 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2219 1.1311 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 2.4279 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1171 2.7548 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 -2.4476 1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 -0.7630 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3823 -1.5208 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9412 -0.7874 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -1.5402 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 0.1940 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 -1.1850 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 -1.9287 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2893 0.1602 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4140 0.7485 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 -0.3776 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1557 1.1676 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 1.1164 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 1.2386 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 3.0853 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 1.7617 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -2.7613 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 -1.0680 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0335 -1.9240 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6646 -0.9526 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1896 -0.5306 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 -2.0821 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4660 -2.1855 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2574 -0.7642 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7270 -0.9621 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 2.5414 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 3.6446 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 3.2821 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8845 4.3273 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 76 1 0 0 0 0
2 30 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 48 1 0 0 0 0
18 25 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 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
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
4.2 InChl
InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1
4.3 InChlKey
RCXANGLYPFOYKX-XJJQXQETSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
4.5 lsomeric SMILES
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 枸骨叶 |
Folium Ilicis Cornutae |
- |
7. 相关靶点
8. 相关疾病
