3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.7298 -2.3037 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 -0.1492 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -0.6679 1.9743 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7815 -1.1071 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -2.2440 -0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -0.0631 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2958 0.6481 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6905 -0.0678 0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2517 0.6528 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0488 -1.5581 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 -1.5693 0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3124 2.1618 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -2.2648 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0506 0.0196 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0183 2.8477 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 2.1483 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3328 0.1022 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 -0.0285 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 0.5479 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 0.2317 0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1174 2.8352 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 0.0161 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 0.8462 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -1.2420 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2484 0.2079 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 0.5902 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 0.5734 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2894 -2.1206 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 -1.6467 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3333 -1.6325 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 2.3357 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 2.6565 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -3.3004 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -2.3537 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0840 1.0483 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 -0.4398 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8888 -0.5106 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 3.9002 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9610 2.8455 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2204 1.1194 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 -0.5944 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4370 -1.1114 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8673 0.2622 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6061 -0.0621 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 0.6322 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 1.5520 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.2493 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 -3.2152 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 2.3876 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 3.9000 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -0.0354 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -0.4562 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0959 1.8601 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1120 0.1343 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5329 0.7206 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 17 1 0 0 0 0
2 51 1 0 0 0 0
3 20 1 0 0 0 0
3 52 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1
4.3 InChlKey
KHQNSSJNIXVKMK-XWIHJEQYSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC(=C)C2CC(C3=CCOC3=O)O)(C)CO)O
4.5 lsomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C[C@@H](C3=CCOC3=O)O)(C)CO)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
