3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
2.8224 -2.6588 0.8829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 1.3012 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9396 1.7668 1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9584 1.6294 -0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0456 -1.1547 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 0.5485 -0.3778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8892 -0.7895 -0.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3626 -0.7505 -0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2622 0.1288 0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1067 0.3560 0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8414 1.5922 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0385 -1.8150 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4521 -1.2747 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 1.7114 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 0.4694 -0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4009 1.0828 -0.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0509 -2.1150 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1279 1.0363 -1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2458 -0.8971 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5328 -2.0349 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.3557 -0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8154 1.4017 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4410 1.0527 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 2.2625 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 -0.9503 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -0.2233 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9067 0.8132 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4842 -0.0904 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 -0.7806 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0695 0.9559 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 -0.2575 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6391 -1.9160 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7940 -0.7562 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 -1.0125 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -0.5008 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -0.0163 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 0.0339 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 1.3259 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3921 2.5809 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -2.8147 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1348 -1.8873 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9838 -1.2515 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 -1.9630 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 2.1698 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7872 2.4216 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3027 1.4993 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 -2.8204 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 0.3844 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 1.0934 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2945 2.0449 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 -2.9774 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7857 -0.4198 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1788 1.0987 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8482 1.4152 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 2.4427 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2436 1.9587 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 2.8155 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 2.9906 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9898 -0.6336 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1111 -1.9780 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -3.5583 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 0.5367 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 -1.0088 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4850 1.3943 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5611 -0.2240 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 -2.8060 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6838 -2.1887 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -1.6451 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0285 -1.6054 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5005 0.0393 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 -1.8904 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 61 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 23 2 0 0 0 0
4 30 2 0 0 0 0
5 33 1 0 0 0 0
5 71 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 28 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
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 2 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-[(7S,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H38O5/c1-15-12-23(33-26(32)18(15)14-29)16(2)19-8-9-20-25-21(10-11-27(19,20)3)28(4)17(13-22(25)30)6-5-7-24(28)31/h5,7,13,16,19-23,25,29-30H,6,8-12,14H2,1-4H3/t16-,19+,20-,21-,22+,23+,25-,27+,28-/m0/s1
4.3 InChlKey
UKCDPEQADUKCDH-NQNHUYFBSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C(C=C5C4(C(=O)C=CC5)C)O)C)CO
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(C(=O)C=CC5)C)O)C)CO
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
