3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.0591 0.9112 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 -0.3489 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 -1.3999 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3296 2.5797 0.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 2.6002 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 -0.6204 -2.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1081 -1.2489 0.6172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3189 -1.4131 -0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7929 -0.0851 -0.9909 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3224 -2.6182 1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0764 -0.5260 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 -2.1432 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0677 -0.3138 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 -0.2896 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 -0.8441 -0.9306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8710 -3.3897 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 -1.8751 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 -3.1523 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 -3.5099 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 0.4505 0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4629 0.7223 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6625 1.3198 0.6325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4939 2.1166 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1377 0.3863 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0480 -0.1957 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4251 2.7647 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6541 3.6618 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4778 3.5656 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 2.8952 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4483 -0.6230 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 -2.0632 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0117 0.2837 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -2.4226 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 0.4554 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4277 -1.0803 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 -1.0331 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 0.5833 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 -1.2402 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8129 0.2850 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -0.0201 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 -4.1757 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -2.4049 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -3.7430 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 1.3932 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 -4.4776 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -3.0671 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 -3.7116 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 -0.2086 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 1.4111 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4718 1.4998 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 -2.1733 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8314 0.9208 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 -0.4643 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 1.9712 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 4.4788 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3595 4.1202 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7895 2.4309 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 2.9314 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2191 3.9830 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 4.3969 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7818 2.5550 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 3.5442 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0366 2.0261 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 23 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 22 1 0 0 0 0
4 57 1 0 0 0 0
5 23 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
4.3 InChlKey
OQARDMYXSOFTLN-PZAWKZKUSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)O
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O
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
