3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-5.2770 3.4429 0.3990 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8217 -0.5545 2.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 1.6737 -1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 1.0430 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 -0.9770 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 0.7938 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 -0.3274 -0.1769 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6561 -1.3862 0.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7039 -1.1797 -0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2675 0.2256 -0.0570 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9266 -0.8741 0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1723 1.0477 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 1.3649 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3905 -2.7091 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 0.4766 -0.6262 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8412 -2.4068 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -2.3063 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 -0.3247 -1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 -2.0759 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5859 -0.7189 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 -0.3071 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 0.6043 -2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 1.7785 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -0.6112 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 1.8923 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 0.7002 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4595 1.7152 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4683 -1.3079 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5787 -1.2192 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 0.1873 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 1.0896 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 1.8373 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 2.2777 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -3.5140 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3591 -3.0291 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -2.7914 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 -2.9352 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -3.2680 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7274 -2.3928 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 0.5268 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 -0.2582 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5783 -1.2281 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -2.1529 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -2.8767 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 1.5678 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8142 0.5377 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2116 -0.1797 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 2.6965 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -1.0454 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 2.4186 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2916 -1.4810 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7437 2.8564 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2965 1.3319 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 1.6047 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 49 1 0 0 0 0
3 13 1 0 0 0 0
3 50 1 0 0 0 0
4 21 1 0 0 0 0
4 27 1 0 0 0 0
5 21 2 0 0 0 0
6 26 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 18 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 26 1 0 0 0 0
25 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
chloromethyl (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
4.2 InChl
InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1
4.3 InChlKey
YPZVAYHNBBHPTO-MXRBDKCISA-N
4.4 Canonical SMILES
CC12CC(C3C(C1CCC2(C(=O)OCCl)O)CCC4=CC(=O)C=CC34C)O
4.5 lsomeric SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)OCCl)O)CCC4=CC(=O)C=C[C@]34C)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
