3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 70 0 1 0 0 0 0 0999 V2000
-1.5815 -1.8757 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -3.0014 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0378 -1.3233 1.3369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7054 0.9072 -1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4466 0.9535 0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 0.9574 0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8346 1.7926 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9269 -0.5071 -0.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4988 3.1879 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 -0.5629 -1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6386 0.8851 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 1.8162 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 0.4029 -2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 3.0054 1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 2.2409 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 1.5801 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 -1.5091 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 4.2692 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 3.7377 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -0.3535 -2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4330 -2.9405 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0490 -3.1828 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -2.9047 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0046 -3.5958 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -3.8331 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -1.7564 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4608 -1.0104 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8420 0.3850 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1661 2.2356 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0869 1.2065 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 -0.8426 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 0.2626 2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4541 0.4167 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 2.3786 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9570 2.3150 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 0.4455 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -0.0025 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 3.9816 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6856 2.4613 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2676 2.8474 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 2.0776 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5280 2.0826 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5970 2.3218 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 0.8285 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 -1.3915 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -1.3432 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 4.0725 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 5.2452 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 4.3826 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 4.6176 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 2.9892 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 4.0479 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 -1.1125 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -0.4744 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 0.6328 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 -3.2691 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 -3.6034 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5836 -1.9001 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5096 -1.8979 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8501 -3.0040 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -3.6224 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 -3.7927 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -4.8712 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5568 -3.6986 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9783 -0.9335 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3827 -1.5980 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8475 2.5278 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7094 2.2639 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3226 2.9324 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 58 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 26 2 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 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
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 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
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 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
3-O-[(E)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl propanedioate
4.2 InChl
InChI=1S/C24H40O5/c1-17(11-15-29-21(26)16-20(25)28-6)8-9-19-23(4)13-7-12-22(2,3)18(23)10-14-24(19,5)27/h11,18-19,27H,7-10,12-16H2,1-6H3/b17-11+/t18-,19+,23-,24+/m0/s1
4.3 InChlKey
BSFKELIWSIJBDC-ALZFYXPNSA-N
4.4 Canonical SMILES
C/C(=C\COC(=O)CC(=O)OC)/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
4.5 lsomeric SMILES
-
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
