3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-4.9248 1.0512 0.8765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3671 -0.1036 1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 -0.9447 -0.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8738 0.3944 -0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6279 -0.8115 -0.7686 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2033 -0.0307 0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3971 -1.5185 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 0.4409 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1171 1.4411 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 0.5344 -0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8050 -1.0358 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1481 -2.0883 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 1.4329 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 0.9393 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 -2.0256 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 -0.8343 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 1.5517 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 1.0211 -1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 1.5032 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4874 -1.0257 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 0.1087 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5926 -1.6219 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 -0.7247 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8556 -0.5258 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 -1.1466 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 -2.6121 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 1.2933 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 2.4447 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 -1.8751 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.6036 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -2.9602 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 -2.2439 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 2.3342 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 1.8280 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1735 1.2191 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 0.1949 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -1.9565 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -2.9649 -0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 1.3534 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 2.5788 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4197 2.0319 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 1.0480 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 0.3729 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 1.3833 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1985 2.1708 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 1.8291 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -2.0132 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 44 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 29 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
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 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 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
17-hydroxy-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h8,11,14-15,17,21H,3-7,9-10H2,1-2H3
4.3 InChlKey
IUFOPOQNYKRRML-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4O)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
