3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
3.1955 3.4609 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 -6.1177 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1120 3.2517 -0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7269 1.4951 0.3080 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0164 0.1713 1.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7485 -0.5947 1.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1781 2.0637 0.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9971 1.1483 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9844 0.5846 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 1.7359 1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 0.2547 -0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0918 -0.9048 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -1.8475 2.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 2.4911 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -2.1303 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0700 -2.7872 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5660 1.0561 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 -3.2040 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 1.4183 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 -2.5263 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -4.4984 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -3.8710 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 1.5934 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1111 1.2424 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 -4.9272 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 0.8937 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 2.3240 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 1.9728 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9190 2.5137 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3872 0.2550 -2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 3.4822 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 -0.4927 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1443 0.0160 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 0.5803 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 2.0640 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6269 -0.2459 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 0.9374 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7874 2.6036 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8679 1.4438 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3598 -0.2122 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 -1.5557 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -2.3753 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4472 3.2731 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 2.0319 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 3.0082 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -2.2886 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 -3.6524 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 3.7802 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5758 -2.5920 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 -1.7950 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6120 -5.2778 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1476 -3.8112 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -4.1787 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7690 1.4541 -2.7807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 0.8056 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8483 2.7405 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 2.0885 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1966 -0.3476 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7559 -0.4017 -3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8317 1.0043 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 3.6307 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0299 2.5443 1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 4.0776 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0753 4.0456 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 25 2 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
3 61 1 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 9 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 21 2 0 0 0 0
19 26 3 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 28 2 0 0 0 0
24 55 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 29 1 0 0 0 0
28 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1
4.3 InChlKey
IBLXOBHABOVXDY-WKWWZUSTSA-N
4.4 Canonical SMILES
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)NC)C)O
4.5 lsomeric SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)NC)C)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
