3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
6.6573 0.8725 1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 1.8702 -0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8759 -1.1409 -0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4110 0.2778 -0.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5691 -1.2532 0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5218 -0.2183 -0.5436 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9089 0.4985 -0.4474 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4432 1.4044 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 1.1620 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -2.2167 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -2.5807 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7615 -0.6822 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 -2.0668 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8371 -0.7666 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 1.8211 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.2999 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -2.0918 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0518 0.6007 -1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 1.9688 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -0.5485 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 0.0016 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5867 0.7783 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0005 -0.3670 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 1.1225 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1618 0.3772 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3580 1.4770 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 -1.2805 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 0.3207 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5287 -1.0384 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 1.5429 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.3576 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 1.2538 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 1.9651 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -3.2150 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -2.1570 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -3.2801 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2054 -3.0581 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2729 -2.2726 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -2.8347 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 1.8666 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 2.6908 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -1.2759 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 0.4514 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 -0.1282 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4993 -2.7507 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 -0.2438 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 1.5163 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1044 0.6183 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 2.8680 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 2.0685 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5212 -1.4073 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8332 -1.2238 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 1.4790 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8889 0.1070 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2472 2.0910 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 24 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 2 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C24H29NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1
4.3 InChlKey
GYJZZAJJENTSTP-NHFPKVKZSA-N
4.4 Canonical SMILES
CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4C5=CN=CC=C5)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C
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
