3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-0.4535 1.3092 1.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 2.2384 -1.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 1.1526 1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 1.7887 -0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 -0.4931 1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 -3.2834 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0504 -2.2236 2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 1.2058 -0.7536 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7340 1.7401 0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1317 1.2061 -0.1627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6244 2.0127 -0.2939 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1449 -0.3670 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4958 3.2479 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -0.3220 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0418 3.3854 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -0.9766 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 -0.9633 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4724 1.3887 0.8208 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2421 1.8004 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0798 1.5379 -2.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 1.2790 0.3388 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6297 -0.2321 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 0.0468 0.3726 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8710 -0.8281 -1.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 2.3341 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -2.4974 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5120 -0.8723 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 0.1931 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -3.0830 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5234 -2.2963 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -1.1265 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5735 -1.5969 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8341 -1.9988 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -1.3432 -2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 -3.3633 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 1.5190 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 -0.6650 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9076 3.7629 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 3.7026 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6066 -0.6396 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -0.7676 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3253 4.2013 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 3.6873 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 -0.9343 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -2.0372 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 2.8930 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 1.5641 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 1.1456 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 2.6155 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8551 1.0996 -2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3554 1.6767 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5286 0.3503 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -0.7713 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0101 3.0681 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -1.0852 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6972 0.1809 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2618 -1.5069 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2559 1.8567 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2306 2.6819 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2246 3.2170 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1702 0.7408 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2416 -0.3243 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7045 0.9411 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3097 0.3752 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 2.7595 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6383 -4.1584 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2872 -2.7274 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 -1.5143 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5716 -2.1867 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -0.4585 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 -3.7444 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -4.0914 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4977 -3.3471 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 11 1 0 0 0 0
2 54 1 0 0 0 0
3 18 1 0 0 0 0
3 61 1 0 0 0 0
4 21 1 0 0 0 0
4 65 1 0 0 0 0
5 23 1 0 0 0 0
5 32 1 0 0 0 0
6 26 2 0 0 0 0
7 32 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 2 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-hydroxy-1-[(6R,8R,9S,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3/t17-,19+,20+,22+,24-,25+,26-,27+,28-/m0/s1
4.3 InChlKey
IBJZGHYOMSKIJB-TWLFGGHSSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5=CC=CC(=O)C45C)O)C)O)O)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H](C5=CC=CC(=O)[C@]45C)O)C)O)O)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
