3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-5.4890 -0.9946 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 0.3095 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5635 3.1462 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 -0.7018 0.0689 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0167 0.6026 -0.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5699 0.4920 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2295 -0.4516 -0.6433 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8646 -1.9062 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1165 -0.7900 -0.5840 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3537 1.8104 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 -2.0473 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 0.8014 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1748 -1.6775 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -1.0318 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 2.0143 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5794 -1.3041 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -0.2171 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9737 0.5303 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 1.7073 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2398 0.9025 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7396 -0.7933 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 0.2949 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -1.9503 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 1.2543 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9410 0.8038 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0162 -0.2566 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -2.8425 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8002 -1.8045 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 -0.6534 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3675 1.7259 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 2.7292 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7601 -2.9054 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4456 -2.2901 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 -2.4549 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -2.1252 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3324 -0.2728 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4093 -1.9860 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8611 -1.1380 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -2.2004 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4971 -0.9766 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0587 0.6506 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 1.3733 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -0.3847 2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 1.6051 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0097 1.8045 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 2.6482 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 1.8334 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -1.1820 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 -1.7768 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 -0.1373 2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 1.0625 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 0.7841 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 -1.7036 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2247 -2.2278 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1693 -2.8545 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7222 1.3508 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0165 0.9732 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7821 2.2481 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 41 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 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-7-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
4.2 InChl
InChI=1S/C21H34O3/c1-13(2)21(24-6)10-7-15-14(12-21)16(22)11-17-19(3,4)18(23)8-9-20(15,17)5/h12-13,15,17-18,23H,7-11H2,1-6H3
4.3 InChlKey
LPYIFWOTSGRWLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1(CCC2C(=C1)C(=O)CC3C2(CCC(C3(C)C)O)C)OC
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
