3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
4.6630 -2.1705 1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1980 2.5394 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9953 -2.1193 -1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 -0.0227 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 -0.4193 -0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8470 0.7370 -0.2114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2643 0.0741 0.6701 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2058 0.4680 0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5202 -1.0388 0.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7151 0.3595 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8657 1.9090 0.0151 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0322 -1.4246 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -1.6794 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 1.0392 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.9682 1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5951 2.2390 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6071 0.2670 0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8154 2.5340 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7862 -0.1578 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 2.3526 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2395 0.3218 0.9042 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5548 -1.7978 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9050 -0.3431 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 1.8328 0.6403 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2872 1.1901 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8066 -0.7184 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5990 0.6894 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9385 -0.5668 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2974 0.0691 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9334 -1.8589 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9940 -0.7272 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 -2.6093 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 0.2860 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2075 0.5644 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 0.8925 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 2.3232 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1287 -2.0170 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -1.8149 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -1.2671 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -2.7587 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 0.8647 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 2.1192 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8668 -0.7775 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3203 2.6550 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 2.7640 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9778 0.9029 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 3.6218 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9315 2.1732 -1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 0.2301 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7142 -1.2386 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 3.4496 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 2.0180 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 0.1268 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -1.4223 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 -2.8631 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 -1.7368 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -0.1157 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9351 -1.4316 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8384 -0.0529 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3041 2.1797 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 -2.8790 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4931 1.9426 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6657 1.6476 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6764 -1.7869 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0887 -0.2430 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3878 1.4444 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4804 0.4353 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9829 -1.4300 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9093 -0.4793 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2531 3.4912 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3577 1.0937 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8654 -0.0141 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4302 -2.0533 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 -2.2928 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0372 -0.4073 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5154 -0.5766 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1366 -2.5211 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -3.6742 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 61 1 0 0 0 0
2 24 1 0 0 0 0
2 70 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 15 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 18 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 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
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
4.3 InChlKey
YKHDYPFPUAWBIW-QJRNWJQSSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC(C(C5)O)N6CCOCC6)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)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
