3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.4659 2.2896 -0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -0.9112 -0.0352 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0111 0.2118 0.9116 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0661 -1.1300 0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5108 0.5537 0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0836 0.5839 -0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7041 -0.3570 1.2066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0788 -0.7759 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 1.4372 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 -0.6253 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 1.1372 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 -0.4802 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6000 0.4897 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8029 -0.6961 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 -0.4374 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 -0.5154 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2734 -2.6588 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 1.8957 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 -0.9014 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0047 -0.2718 -0.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2628 1.1616 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -1.8261 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8879 -0.1465 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.5218 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 -0.8015 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -1.6704 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6307 0.0775 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5060 2.2795 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0741 1.7739 -0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 -0.5327 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0412 -1.5560 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 1.7623 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 1.4864 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4865 -0.2449 2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9884 -1.4936 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 0.1275 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 1.4743 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6027 0.3616 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 -1.2623 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0508 -1.4435 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5412 -0.0730 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 -1.5418 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6371 0.1270 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 -3.0023 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8345 -3.2200 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -2.9497 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 1.9435 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 2.7653 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7298 2.0104 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -1.9766 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -0.5125 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 -0.7421 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 3 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 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
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-carbonitrile
4.2 InChl
InChI=1S/C20H31N/c1-19-9-3-4-17(19)16-6-5-15-12-14(13-21)7-11-20(15,2)18(16)8-10-19/h14-18H,3-12H2,1-2H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1
4.3 InChlKey
KLNWLDZOCLFNHL-WVMNWVHYSA-N
4.4 Canonical SMILES
C[C@]12CCC[C@H]1[C@@H]3CC[C@@H]4C[C@@H](CC[C@@]4([C@@H]3CC2)C)C#N
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
