3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
6.2369 1.1028 -2.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7213 -3.8553 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 -3.1580 1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4075 -1.1811 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 0.6606 0.6575 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1402 0.5590 0.4667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8210 1.5173 -0.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5936 1.4231 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 1.0362 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2191 0.7631 0.9744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9634 -0.5811 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 1.1364 -0.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5415 -0.4837 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 1.6528 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8279 -0.6967 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 0.6156 0.6848 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9716 2.1746 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 2.1006 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 1.6928 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7560 -0.1770 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0058 1.9339 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1844 1.6948 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 0.7181 1.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9568 -1.7178 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1480 0.5855 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3572 1.0153 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 -0.3369 2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3459 2.7372 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 -2.9719 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4551 -0.7566 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8979 -0.8351 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -5.1013 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3635 -1.0153 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5593 -1.2238 -2.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8449 -1.0284 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7862 2.5355 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5992 2.5022 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7013 1.0986 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4333 -0.8694 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1162 -1.4261 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 0.3609 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0223 -1.3977 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 -0.5228 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 2.3450 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 0.6906 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 -1.1580 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8350 -0.4323 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -0.3686 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 2.3963 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 3.1281 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6813 2.1620 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3752 3.1017 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5026 2.5820 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 1.2897 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 -0.9749 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 0.1349 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 -0.6276 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 2.8623 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 2.1602 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 1.7113 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6145 1.7058 2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 -1.3641 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -1.9971 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4040 1.4066 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 0.7106 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3043 1.4858 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4094 -0.0377 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 -1.3158 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -0.4715 3.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4811 -0.0392 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3377 3.1213 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5223 3.2588 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7989 -0.9262 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 -1.5777 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0037 0.6419 -2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6062 -0.7188 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3454 -5.7103 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8270 -5.6325 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 -4.9319 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8243 -2.1801 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4807 -1.2353 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7685 -0.4254 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4257 -0.8884 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 75 1 0 0 0 0
2 29 1 0 0 0 0
2 32 1 0 0 0 0
3 29 2 0 0 0 0
4 35 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 17 1 0 0 0 0
12 22 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 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 26 1 0 0 0 0
22 28 2 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
24 29 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 30 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 33 2 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 35 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 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
4.2 InChl
InChI=1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+/t22-,24-,25+,26+,28-,29+,30-,31+/m1/s1
4.3 InChlKey
ILOHMDKQENYFEG-YSIJHDMVSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)CO)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)OC)C(=C)CO)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
