3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
2.6127 -0.0821 -1.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9770 -0.0124 -1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5141 -2.1703 1.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -1.5043 0.7717 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 -0.4864 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5330 -0.0093 -1.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0424 0.2762 -1.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 -0.2455 0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2258 1.0020 -0.0511 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6443 0.8905 0.5337 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4032 -0.3589 -0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9854 0.2140 -0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6733 2.1504 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 -1.4613 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 1.7507 -0.1554 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5190 -1.6522 0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8701 -0.4702 0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4375 2.2000 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 -0.5130 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 2.0919 0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 0.8815 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 -0.5930 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 2.2269 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 -0.7753 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6566 -1.6069 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7491 1.0194 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 -0.2223 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8256 -1.4705 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 -0.1437 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8303 -0.1903 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8921 -0.5296 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2891 -0.2061 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 1.1264 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 0.7505 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6783 2.2451 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 3.1113 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -1.3518 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5266 -2.3699 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 2.2749 -1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9588 -2.4412 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 3.0165 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4706 2.4930 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6297 0.1413 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1663 -1.5502 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0281 -0.3613 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 2.0343 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3980 3.0165 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1516 2.2583 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 1.6114 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 3.2542 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 -1.8235 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 -0.5919 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1970 -0.1603 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 -0.9682 -2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -2.6102 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 -3.0029 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 1.9888 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -0.8623 -1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 0.8137 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3383 -2.3245 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8252 -1.5990 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6917 0.0432 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5212 -0.7692 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0345 -0.4608 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3867 0.8597 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 54 1 0 0 0 0
3 16 1 0 0 0 0
3 56 1 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 29 2 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 23 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 28 2 0 0 0 0
25 55 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
4.2 InChl
InChI=1S/C25H33ClO6/c1-5-21(30)32-13-20(29)25(31)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)24(17,26)19(28)12-23(18,25)4/h8-9,11,14,17-19,28,31H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
4.3 InChlKey
OPNPEZLXXKGRTA-XGQKBEPLSA-N
4.4 Canonical SMILES
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)O
4.5 lsomeric SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)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
