3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
4.9609 0.1092 -1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8096 0.1176 -0.6438 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3110 -0.4944 0.6216 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 1.0499 0.6091 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1751 0.7594 0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2286 -0.2123 0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5550 -0.2760 -0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1152 -0.5617 -0.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6298 0.3971 0.4143 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9170 0.7949 -0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8041 -1.2417 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 -1.5468 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 1.8496 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 2.0542 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 1.4395 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4590 1.7843 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 -1.4289 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 0.6279 -0.5654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1822 -0.8514 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -1.3484 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7352 -0.5878 0.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1327 -1.6119 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 -0.2694 0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2818 -1.2795 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6307 -0.8253 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6331 0.8637 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 0.6883 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5154 1.6502 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 0.3413 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.1588 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 0.9658 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 1.2663 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -0.8899 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 -2.1863 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -2.0461 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -2.2677 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 1.6330 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 2.9270 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 2.7705 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 2.5288 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5649 1.0335 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0468 2.3106 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 2.7367 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7123 1.4163 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1595 -2.4269 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2913 -0.9865 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 1.6215 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 -1.8510 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 -0.9725 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 -0.2359 2.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 -0.7714 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -2.3054 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 -1.5998 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.3494 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -2.1854 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4636 -2.2224 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5802 0.2215 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4157 -0.6011 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6012 -2.0709 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2287 -1.8017 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5310 -1.2697 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 0.7332 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1604 -1.5547 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3838 -0.2785 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0234 -1.3703 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 0.2386 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3141 1.5151 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0477 1.5389 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 1.5334 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6804 0.9929 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0823 0.4631 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 62 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
3 61 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 23 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
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R,8S,9S,10S,13S,14R,17R)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
4.2 InChl
InChI=1S/C24H44N2O/c1-15(26(5)6)17-9-10-18-16-7-8-20-22(27)21(25-4)12-14-24(20,3)19(16)11-13-23(17,18)2/h15-22,25,27H,7-14H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24+/m1/s1
4.3 InChlKey
FLAMWHBGWKTYPW-PXQKAWSLSA-N
4.4 Canonical SMILES
C[C@H]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@]3(CC[C@H]([C@H]4O)NC)C)C)N(C)C
4.5 lsomeric SMILES
-
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
