3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
2.3935 2.3204 1.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 2.5236 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7555 0.4473 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 -0.3791 1.7257 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 1.0801 0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3476 -0.3718 0.4688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7364 -0.9456 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8453 0.1432 0.1461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3673 1.0682 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 0.4278 -1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2550 1.5872 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 2.0449 0.1349 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5148 1.2742 0.0231 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1532 -1.3506 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4433 1.4950 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 -1.0617 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -0.3111 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1079 -2.2048 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6508 -1.4085 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 -1.8256 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 -2.3465 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 0.6804 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 0.4683 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 -0.0079 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8731 -0.0890 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8901 -0.2739 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1182 -0.7933 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0525 -0.9228 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7040 -1.2685 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 -0.2859 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 0.3179 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9435 0.5213 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 2.0888 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6353 0.5432 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 1.1001 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 2.6668 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 3.0044 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 -1.3011 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 -2.3931 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2416 2.2255 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3242 1.4085 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 -1.5428 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7604 -1.5465 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7843 -3.1163 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 -2.2071 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6384 -0.5792 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 -2.0251 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -2.0372 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5527 -2.0298 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 -2.4118 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 -1.8105 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 -3.4012 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9724 1.3940 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 -0.2521 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2220 1.5498 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3368 0.1846 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1080 0.2668 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7470 1.0681 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 -0.4727 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7387 -0.3863 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 2.9590 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 3.0845 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5875 0.0406 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3080 -1.9742 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6153 -0.5359 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9760 -0.3651 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3066 -0.4758 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9576 -1.6052 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3572 -2.1319 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 61 1 0 0 0 0
2 13 1 0 0 0 0
2 62 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
13 22 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17-,18+,19-,20+,23+,24-,25+/m1/s1
4.3 InChlKey
HGXSLFHBGBEREA-DDUYGNKYSA-N
4.4 Canonical SMILES
CC(=CC(=O)OCC1(CC23CC1CCC2C4(CCCC(C4CC3O)(C)C)C)O)C
4.5 lsomeric SMILES
CC(=CC(=O)OC[C@]1(C[C@]23C[C@H]1CC[C@H]2[C@@]4(CCCC([C@H]4C[C@@H]3O)(C)C)C)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
