3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-3.6822 2.9060 3.0506 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -4.5078 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 -0.4901 -1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8747 2.0146 -1.6146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9058 -1.8069 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -0.8984 0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7942 0.1197 0.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0122 -2.3569 0.5145 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1614 -0.3188 -0.1854 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2974 0.7430 0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1262 -3.1539 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8001 2.1160 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4084 -2.7464 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 -1.7407 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 -0.9881 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 1.5297 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 -2.4307 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4888 2.5632 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5897 0.3632 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0086 -2.5612 2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 3.2176 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6431 0.8168 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6654 1.4531 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 -3.1807 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1349 2.8031 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 -1.5365 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -0.2060 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 0.2721 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 0.5789 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 1.5353 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0075 1.8420 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 2.3204 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2682 1.7283 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 -0.5219 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 0.1661 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 -0.3766 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 1.9770 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -2.8491 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -3.7325 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -1.7541 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4327 -2.0860 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 -0.7444 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6377 -0.2839 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4815 1.8473 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1502 1.5228 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2996 -2.4695 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -2.8997 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 3.5206 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 2.7336 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 0.1529 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0292 -0.5563 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0911 -2.1925 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -2.0295 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 -3.6233 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 3.4652 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 4.1385 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -0.1129 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3533 1.6165 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7649 0.9939 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 1.1507 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0770 1.5501 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -3.7897 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3830 -3.6949 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 3.5696 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 2.7525 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 -4.9139 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -2.2791 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 0.2099 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2868 3.3043 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 0.0208 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7682 2.1388 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6892 2.2011 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4428 0.6482 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 11 1 0 0 0 0
2 66 1 0 0 0 0
3 28 1 0 0 0 0
3 70 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 24 1 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 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
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 25 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 68 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
32 69 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10S,13S)-17-[[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C28H40BrNO3/c1-26-11-5-4-6-19(26)7-8-21-22(26)9-12-27(2)23(21)10-13-28(27,32)17-30-16-18-14-20(29)15-24(33-3)25(18)31/h14-16,19,21-23,31-32H,4-13,17H2,1-3H3/t19?,21?,22?,23?,26-,27-,28?/m0/s1
4.3 InChlKey
TVDJZFBATLLPAM-KEGKKLAYSA-N
4.4 Canonical SMILES
C[C@]12CCCCC1CCC3C2CC[C@]4(C3CCC4(CN=CC5=C(C(=CC(=C5)Br)OC)O)O)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
