3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
0.7362 -0.7714 -1.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 2.2129 1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8797 1.0993 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1703 -3.1559 1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 2.4660 -1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5309 -1.3494 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2285 -2.7616 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0606 1.6740 1.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0639 0.6459 0.4365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8694 0.5574 -0.8864 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3802 0.4425 -0.0911 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9573 -0.1704 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4449 0.2049 0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5455 -0.4689 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 0.7545 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0648 1.4754 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.2482 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -0.3322 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5109 0.8227 0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2502 0.5471 -0.4903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2051 2.0238 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1610 -0.9652 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.6020 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -0.6734 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 0.6133 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5013 1.4353 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 1.6243 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4361 -2.1767 0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2281 -1.7920 -0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4272 0.0261 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -0.8496 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 -1.2769 -0.0964 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5048 -0.0921 -0.2820 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1882 0.9752 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8460 -2.4470 -1.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5696 0.5008 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0207 -3.6688 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -0.6188 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -1.1592 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 -1.4594 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.4525 2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 1.2331 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 2.5312 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 2.2197 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9350 0.6844 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 0.5148 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3631 -1.2185 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2184 0.9709 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 2.8506 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 2.2897 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2318 2.0268 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -1.2855 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 -0.6121 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 2.2397 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1537 -0.3559 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -1.0545 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9398 1.2550 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1623 1.1860 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5286 1.8045 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8904 2.2669 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1911 -0.7825 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4945 -2.6486 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3682 -2.6715 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3814 0.0383 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1622 -1.0247 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7276 0.4810 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4975 -1.5392 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 -0.9870 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 2.4412 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 -1.6256 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5152 -0.4393 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -3.3940 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0150 -1.1221 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 -2.1686 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5825 0.7492 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1642 1.4210 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0405 -0.1995 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1932 -3.9720 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9493 -3.5054 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3158 -4.5215 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4053 -3.4926 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 61 1 0 0 0 0
2 19 1 0 0 0 0
2 69 1 0 0 0 0
3 25 1 0 0 0 0
3 34 1 0 0 0 0
4 28 1 0 0 0 0
4 72 1 0 0 0 0
5 27 2 0 0 0 0
6 29 1 0 0 0 0
6 73 1 0 0 0 0
7 35 1 0 0 0 0
7 81 1 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 23 2 0 0 0 0
16 17 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 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 54 1 0 0 0 0
24 29 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 31 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
28 29 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
33 71 1 0 0 0 0
35 37 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
4.2 InChl
InChI=1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
4.3 InChlKey
RPCTUYZLPGGPJD-YSEUJXISSA-N
4.4 Canonical SMILES
CC1C(CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)C(C)O
4.5 lsomeric SMILES
C[C@H]1[C@H](C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)[C@@H](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
