3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
0.2213 0.7573 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -2.6330 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6520 3.2546 -1.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1336 -1.7355 -1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -2.1174 2.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 1.6878 0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3471 2.6256 -0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -0.8581 -0.5413 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4700 -0.6021 0.8095 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7312 -0.7084 -0.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5817 0.1507 -0.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1097 -0.1540 -0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2172 0.2019 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -0.7181 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3293 -1.4890 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7853 -1.3975 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 0.1424 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8573 -0.3298 0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7777 -1.2446 -1.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0203 -2.2784 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 0.9947 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 -1.4477 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 0.9788 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -1.4543 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -1.3780 1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9383 2.2943 -0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2110 -1.1262 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6772 2.0724 0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6668 -0.5178 -2.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6787 0.3181 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1252 0.4403 0.3402 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5819 1.9256 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2969 -0.3745 1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8017 2.6799 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0855 2.0402 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 0.3614 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5029 1.1753 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 1.2101 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 0.0729 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -1.1482 2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 -2.5331 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -2.4036 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 -0.8008 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 -0.7495 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0320 0.9965 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8665 -0.7115 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 -2.4823 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -3.0815 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3399 -2.3935 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 1.1991 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7934 0.6732 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 -2.0467 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 1.3318 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 0.7778 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3518 -1.7607 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7210 -2.2910 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -1.3160 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 2.7253 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6229 0.8728 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 -1.7224 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7237 3.0107 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 -0.6596 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 0.5619 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8838 -0.9419 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8818 -3.1556 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 0.8895 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9932 0.7874 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7915 0.0068 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1577 3.3887 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9468 -1.9393 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4741 1.5641 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2891 -0.2432 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1919 -1.4466 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5502 -0.0962 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1344 3.7231 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7328 2.7236 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9288 2.2309 2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4135 3.0859 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6659 1.5096 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3571 1.6446 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6286 3.5493 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 26 1 0 0 0 0
3 69 1 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 71 1 0 0 0 0
7 32 1 0 0 0 0
7 81 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
23 54 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
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
4.3 InChlKey
IJRBORPEVKCEQD-JMQWOFAPSA-N
4.4 Canonical SMILES
CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O
4.5 lsomeric SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)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
