3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
1.5402 -2.0730 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9201 0.8213 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0263 -1.7839 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1108 -1.0925 1.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 1.1686 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1978 1.3340 0.3894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7481 -0.3201 0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1445 0.2970 -0.2788 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2730 -0.6596 -0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5626 0.7398 0.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1726 0.4295 0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9643 2.6302 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 2.1338 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 -1.3545 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7010 -1.1351 0.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4486 2.2785 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 1.8673 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 1.5061 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 1.2183 1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6528 0.3539 -0.8632 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5953 -2.0460 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 0.1911 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 -0.8154 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0111 -2.2105 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 -1.3154 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 -1.1607 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 1.0373 -2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 0.8565 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4468 0.7414 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2577 -1.3392 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8973 -0.2277 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2872 -0.6722 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9272 0.4745 1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 -1.8732 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 -0.4419 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 0.4139 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 0.3334 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 0.3283 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 3.4845 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8476 2.9218 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0300 3.1730 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 2.0535 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0370 -2.3735 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7284 -1.3416 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -1.3493 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 2.8831 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 2.5576 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 2.5822 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9192 2.0848 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 1.5116 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9078 2.5160 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 0.8108 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2835 0.3216 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 1.1923 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 2.0846 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9162 -2.2403 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3960 -2.8536 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 -1.3679 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6935 0.1371 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -1.3826 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0405 -1.9715 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3298 -3.2540 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2302 -1.5661 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -1.6940 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -2.9642 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 0.8433 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 0.6631 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 2.1265 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4309 0.6490 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2495 1.9460 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 0.4927 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3279 1.8259 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5215 0.5272 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 0.2830 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6096 -2.3547 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 -1.1436 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7725 0.1731 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2441 1.3254 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8478 0.8249 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1668 0.1569 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0839 -1.6932 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6378 -2.0793 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7317 -2.7983 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -0.2968 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 65 1 0 0 0 0
2 20 1 0 0 0 0
2 31 1 0 0 0 0
3 25 2 0 0 0 0
4 32 1 0 0 0 0
4 84 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 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 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 1 0 0 0 0
22 28 1 0 0 0 0
22 29 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 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C30H50O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-21,23-24,31,33H,9-17H2,1-8H3/t18-,19+,20-,21+,23+,24-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
MOCDJPYINJXPKU-BDSQRYQESA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C
4.5 lsomeric SMILES
C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)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
