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
-3.7091 -0.1241 -2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 1.6152 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2098 -0.6275 0.5935 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1747 0.5721 0.4308 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7424 -0.2616 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 1.4273 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 0.6336 -0.8984 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7500 -1.8277 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 1.8387 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2970 0.1018 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 -2.3341 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1980 1.4460 1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -1.5374 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 0.4602 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -1.2563 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 1.0470 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -1.6397 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -0.6877 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6782 0.6589 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -1.1308 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 -0.6366 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2914 -0.7120 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 2.9747 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -0.9798 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 0.8761 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9288 2.3450 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9688 0.9866 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7079 -1.5542 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4338 -2.6757 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 2.5373 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 2.3912 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 -3.1703 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -2.7176 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 1.9105 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 0.8494 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 2.2807 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6818 -1.2813 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4866 -2.2089 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3932 -2.0980 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 0.4595 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 1.5111 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -0.0386 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0590 2.0914 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8829 0.4598 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 -2.6986 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -2.2286 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2213 0.4453 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0415 -1.1081 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4399 -0.9004 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4467 0.3691 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 -1.0386 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 -1.1772 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 3.2030 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1189 3.5956 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5814 3.2453 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 44 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 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 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
4.2 InChl
InChI=1S/C21H32O2/c1-13(2)15-11-14-7-8-18-20(3,4)19(22)9-10-21(18,5)16(14)12-17(15)23-6/h11-13,18-19,22H,7-10H2,1-6H3/t18-,19-,21-/m1/s1
4.3 InChlKey
DCOXHWQGDCRPOB-SFHLNBCPSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@@]2(CC[C@H](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
