3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
4.0078 1.1863 -0.7508 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1302 1.4774 -1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6256 -1.1987 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 1.2262 0.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 -0.6606 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0587 -1.3306 0.5742 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1841 -1.1832 -0.2884 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9433 0.2906 -0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3629 0.7754 0.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5468 -1.0669 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5993 0.8702 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 -2.7853 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9530 -2.6566 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8155 1.3525 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3634 -0.3985 -0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2237 -1.0351 -1.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3348 -1.1447 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2989 -0.8252 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 2.0354 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 -1.6939 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8994 -0.0809 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4853 -1.9477 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 1.1230 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 -1.6161 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2501 2.4218 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 0.4340 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1644 1.2793 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6692 -1.1619 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5203 -0.0441 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 -0.7250 0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3303 0.7289 -0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9120 1.6610 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9830 3.0982 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0915 1.5947 1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 -0.6479 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 0.1171 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 1.3285 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3249 1.3148 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 -3.3497 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 -3.3446 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 -2.9128 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 -3.3618 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 1.7619 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 2.2091 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 -0.6143 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8971 -1.5959 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5761 -2.1990 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8444 -0.5739 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -1.0476 -2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -1.0322 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3224 -1.3307 2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 0.2471 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 1.8597 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 2.8928 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4318 -2.5574 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3253 -1.6734 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -2.8935 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 0.2768 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2374 1.4727 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5785 1.9371 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4941 -2.6380 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 -1.7099 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4959 3.2805 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 2.7199 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0626 0.4833 -2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 0.9323 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3120 -1.2201 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7426 -0.9409 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5673 -2.1533 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1051 0.7396 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5960 0.1657 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4136 -0.9996 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7702 -0.8235 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9558 0.7935 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5690 -2.1236 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9918 3.5119 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4758 3.7516 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5850 3.1528 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.6474 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 2.3608 2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0242 1.7684 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5962 1.8209 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 31 1 0 0 0 0
2 27 2 0 0 0 0
3 30 1 0 0 0 0
3 75 1 0 0 0 0
4 32 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 22 2 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 26 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 30 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
31 32 1 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25-,28-,29+,30-/m1/s1
4.3 InChlKey
RNETYSXHFSDFMM-GPWRYVIMSA-N
4.4 Canonical SMILES
CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(C(OC5)C(C)(C)O)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5C[C@H]([C@@H](OC5)C(C)(C)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
