3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-5.9372 0.8908 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3360 -1.5031 1.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 -3.0632 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4661 2.4487 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 -1.0507 0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2747 0.2641 0.4046 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8516 0.1719 0.6185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9863 -0.6206 -0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4713 -0.6354 -0.5723 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2970 -1.8341 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6822 0.2886 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2127 0.3918 0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7825 -2.0052 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9255 -0.9677 0.3146 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8384 -1.8846 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 1.0233 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 -0.7028 -0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4280 1.6316 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 -1.6379 -0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -1.9915 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 1.0095 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 -0.4436 1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6784 0.5774 0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8962 0.2068 -1.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 1.5290 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7721 1.7902 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4597 -0.7860 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 1.6926 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 0.3390 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -1.8972 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5228 -0.9155 -2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -1.8982 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7809 2.2283 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6007 2.7171 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5568 2.0058 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3860 2.6309 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 0.9042 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -0.0617 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1477 -2.8245 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 -1.3303 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4850 0.6980 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2267 -2.5566 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8874 -2.6363 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -2.3208 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6927 -2.6737 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 0.6056 2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 2.0682 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7308 2.3173 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5200 2.0137 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -2.6030 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -1.0364 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3044 -2.1693 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 -2.9862 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 -1.6021 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4927 1.6376 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 -0.1883 2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2020 -1.5329 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 -0.0769 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8458 0.5106 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8738 0.3436 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 -0.2855 -2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 1.2094 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3610 1.3612 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2503 2.4770 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 2.7258 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 1.9637 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9126 -1.7239 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9062 -0.5951 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9744 0.4244 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6148 0.0621 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6640 -2.0502 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 -2.8821 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -1.4765 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6053 -1.0843 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 -0.0456 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 -1.7909 -2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3417 3.2045 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5627 1.5636 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 2.3565 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1496 3.6937 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 2.8571 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2453 2.3910 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6682 -2.2649 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1527 1.9270 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7447 2.9256 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8796 3.5244 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 35 1 0 0 0 0
2 32 1 0 0 0 0
2 83 1 0 0 0 0
3 32 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 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 31 1 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 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 26 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 63 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 29 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 36 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
4.2 InChl
InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24+,25+,28+,29+,30+,31+,32+/m0/s1
4.3 InChlKey
IAWGZKRQDHPFCZ-OBHGTAHRSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)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
7. 相关靶点
8. 相关疾病
