3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105111 0 1 0 0 0 0 0999 V2000
6.6141 -0.4474 1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 3.4347 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 3.9095 -2.4443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 0.3127 0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 1.2626 0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1199 -4.9973 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 1.7782 0.5635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1742 0.3094 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7451 0.0929 1.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9074 1.8314 0.7191 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4706 1.4371 1.3578 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3610 2.8097 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 2.3060 2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -0.7421 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9645 1.2856 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -0.4843 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 0.7699 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0870 2.1527 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 -0.6426 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5564 3.1429 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 -0.9793 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9513 -0.2479 -0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4245 1.5861 2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 0.1157 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 1.2261 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 2.6877 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1702 1.0904 3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7533 2.5503 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 3.6435 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1416 0.5408 -2.1755 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6182 -1.4267 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 0.7346 -2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7516 0.0831 -0.7454 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4836 -1.0276 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2629 0.2637 -0.6965 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6934 1.0385 -3.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7478 -2.0313 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -2.6781 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3004 -1.2739 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1922 -3.1927 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6411 -2.7431 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8421 -1.4285 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 -4.2831 1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8599 -3.9975 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1790 -3.7766 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9219 -2.3723 -2.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8613 -3.6237 -2.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 0.1085 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 1.9965 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6599 3.0519 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 3.8054 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 3.1793 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 1.7464 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 -1.7555 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8069 -0.6317 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -0.0377 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 -1.5479 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 1.8433 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 1.6484 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4274 -1.0106 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -1.3161 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0126 4.0711 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3255 3.4278 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 -0.5967 3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9355 -1.3370 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -1.8707 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 0.6354 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 2.4365 2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 0.6979 2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5130 1.4388 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6966 0.1841 3.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 1.0052 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 1.9377 3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3781 3.4425 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8176 2.4486 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 2.7311 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 4.1412 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 4.2047 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9449 -0.5369 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1448 0.1623 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 1.7836 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2070 0.5242 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -0.6608 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9704 2.0810 -3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 0.9489 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1587 0.4352 -4.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -1.5552 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 4.8749 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 -2.8127 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3573 -0.3061 -2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2856 -2.9256 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9182 -3.5575 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6008 -3.0604 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8587 -2.1177 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2011 -0.7468 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5772 -1.3892 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8473 -2.4325 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0902 -5.2798 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 -4.2396 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2722 -3.8232 3.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5292 -4.8404 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4532 -2.2533 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2556 0.9325 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3498 -4.4715 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6028 -5.6404 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 26 2 0 0 0 0
3 29 1 0 0 0 0
3 88 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 35 1 0 0 0 0
5103 1 0 0 0 0
6 45 1 0 0 0 0
6105 1 0 0 0 0
7 8 1 0 0 0 0
7 10 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 48 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 19 1 0 0 0 0
14 54 1 0 0 0 0
14 55 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 22 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 25 2 0 0 0 0
18 29 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 26 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
30 32 1 0 0 0 0
30 36 1 0 0 0 0
30 79 1 0 0 0 0
31 38 2 0 0 0 0
31 39 1 0 0 0 0
32 35 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 82 1 0 0 0 0
34 37 1 0 0 0 0
34 42 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
37 87 1 0 0 0 0
38 45 1 0 0 0 0
38 89 1 0 0 0 0
39 46 2 0 0 0 0
39 90 1 0 0 0 0
40 43 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 44 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 95 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
43 44 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
44100 1 0 0 0 0
44101 1 0 0 0 0
45 47 2 0 0 0 0
46 47 1 0 0 0 0
46102 1 0 0 0 0
47104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,5R,8R,9S,10R,14R)-17-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-8-(2-hydroxyethyl)-2-(3-hydroxyphenyl)-4,4,10,14-tetramethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
4.2 InChl
InChI=1S/C41H58O6/c1-24(20-30(44)36-40(6,47-36)26-11-7-8-12-26)34-29-14-15-33-38(4)22-28(25-10-9-13-27(43)21-25)35(46)37(2,3)32(38)16-17-41(33,18-19-42)39(29,5)23-31(34)45/h9-10,13,21,24,26,28,30,32-33,36,42-44H,7-8,11-12,14-20,22-23H2,1-6H3/t24-,28-,30-,32+,33+,36+,38+,39+,40-,41-/m1/s1
4.3 InChlKey
GESDLXGEDDRYFC-PQTTWVHUSA-N
4.4 Canonical SMILES
C[C@H](C[C@H]([C@H]1[C@@](O1)(C)C2CCCC2)O)C3=C4CC[C@H]5[C@]6(C[C@@H](C(=O)C([C@@H]6CC[C@@]5([C@]4(CC3=O)C)CCO)(C)C)C7=CC(=CC=C7)O)C
4.5 lsomeric SMILES
-
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
