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
1.7697 1.7228 -0.1050 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 -1.5385 -2.5527 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 0.2432 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6236 -1.5959 -2.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 -2.6969 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 -0.8678 2.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7583 -0.4214 0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7376 2.6298 -0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 2.2627 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 -1.3000 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1053 -0.8342 0.9226 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6310 -0.9311 0.7433 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1359 -1.1111 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1087 -0.0643 -0.4863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5512 -1.5917 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2868 -0.3950 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 -1.6670 1.6854 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2419 -0.3677 -1.7599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6850 -0.2132 -0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3648 -0.5818 2.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 -2.7956 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -1.8033 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3618 0.1564 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -0.9530 2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 -0.4935 1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 -1.6496 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 0.6552 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3484 -1.3299 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 1.0656 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 1.5700 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9097 0.4462 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 1.8172 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2293 1.8946 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 3.0004 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 4.1200 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5627 3.6184 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 0.2239 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -1.9778 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 -2.6011 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -1.0803 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 0.6319 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7812 -0.7316 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3185 -2.7313 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4313 0.4041 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 -1.3611 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0168 0.3682 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -3.4801 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6024 -3.0570 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -3.0471 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 0.1262 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 -1.3299 3.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0029 -1.1555 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -2.4046 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 -1.7254 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -1.9516 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 0.4999 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 -1.6968 -3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 -1.9388 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0976 -0.2780 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 1.3082 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5083 2.1444 -2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 3.0073 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0217 5.1620 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 4.0700 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 18 1 0 0 0 0
4 57 1 0 0 0 0
5 22 2 0 0 0 0
6 25 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 45 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 28 1 0 0 0 0
23 25 1 0 0 0 0
23 29 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 30 2 0 0 0 0
27 56 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 61 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C27H28Cl2O7/c1-14-9-16-17-11-19(31)18-10-15(30)6-7-24(18,2)26(17,29)21(32)12-25(16,3)27(14,22(33)13-28)36-23(34)20-5-4-8-35-20/h4-8,10,14,16-17,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,21+,24+,25+,26+,27+/m1/s1
4.3 InChlKey
XXMUYUVNHWPWLS-KORTYEGJSA-N
4.4 Canonical SMILES
CC1CC2C3CC(=O)C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)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
