3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
3.0226 -3.5749 1.2650 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7048 3.6653 1.2011 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 0.5519 1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4290 -0.1141 -1.3344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5288 0.1845 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5065 -0.2207 1.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9562 0.0668 -0.8536 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1653 -1.0015 -0.0527 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2815 -1.1554 -0.5471 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0017 0.2120 -0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3427 -0.0824 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2429 1.4181 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5419 0.1230 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0959 -2.2126 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 1.3446 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 -1.6073 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 -0.2551 -2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2626 1.4904 -0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0367 -2.2508 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1844 -1.0124 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -0.2205 -2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4782 0.5496 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -2.1747 0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 1.3723 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -0.9346 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9557 2.0726 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3458 0.2138 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3975 2.0357 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 0.4002 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3880 1.1163 3.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1079 -0.6841 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2601 -1.4297 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9114 0.4339 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 1.7436 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7190 2.2044 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -2.8873 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 -2.7940 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3176 1.2132 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 2.3174 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 -2.0681 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -1.9082 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 -1.1789 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0921 -0.3655 -2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5831 0.5456 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 2.2263 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -3.1663 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4362 0.5987 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 -1.1214 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -0.4147 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 2.2758 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 1.2068 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 -1.7096 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 2.2354 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3256 1.4416 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 2.2528 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 2.5503 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4147 2.4278 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 0.6938 3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 0.9891 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2304 2.1834 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 26 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 22 2 0 0 0 0
5 27 2 0 0 0 0
6 29 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 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
24 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 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
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-1-(chloromethyl)-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
4.2 InChl
InChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3/t15-,17+,18+,19+,22+,23-,24+/m1/s1
4.3 InChlKey
MFEGXCLQSLHLPH-HAJWRMEISA-N
4.4 Canonical SMILES
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CC(C34C)CCl)Cl)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C[C@@H]([C@]34C)CCl)Cl)C)OC(=O)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
