3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-1.2240 -1.5215 1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6762 -1.6647 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6376 -0.5966 -0.6607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8599 -0.5623 0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8136 0.6225 -0.9219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 1.2992 -0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4216 0.4549 -1.0501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4950 0.5401 0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4794 0.2533 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7763 1.3051 1.0705 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7259 1.5849 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5238 -0.5598 -0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7400 1.5772 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 0.9236 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5130 0.1437 1.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0028 2.2998 -1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 0.1321 -2.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 -0.4996 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5649 0.4981 2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 0.3095 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.6794 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0759 1.5471 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3931 2.6501 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2235 -0.7662 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1552 -0.4443 0.4456 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8420 -1.4730 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 -1.3179 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2422 -1.7036 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9355 -1.5966 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9838 -0.4034 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3505 -2.9468 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6328 0.5945 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4139 2.2682 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -0.5331 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 -0.4137 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5263 2.2576 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 -1.5774 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2424 2.1952 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 0.6389 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 2.0004 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7401 0.7197 -3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 -0.5854 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2203 1.0046 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7382 3.3182 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 2.4149 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 0.8213 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 -0.6127 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 1.1363 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 0.2413 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1388 0.5778 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 -0.3697 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 0.3210 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3094 2.2117 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7584 1.3464 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 2.1238 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2905 3.2225 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8353 2.4917 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 3.2909 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 -1.2552 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 -1.5004 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9660 0.1836 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 -2.4526 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9415 -0.9581 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 -0.6926 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8089 -1.4213 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -2.3256 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8304 -2.2870 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2068 -2.2880 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6655 -3.2775 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3581 -2.8839 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 -3.6608 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2866 0.3350 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2526 0.8960 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9749 1.4124 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 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 46 1 0 0 0 0
17 47 1 0 0 0 0
19 24 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 27 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 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 30 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 31 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C27H42O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-23H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1
4.3 InChlKey
XHQVLSIVZIPGLE-KXKMLXBFSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)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
