3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
-4.6382 0.4680 -0.8702 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 2.4895 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 -2.2109 -1.5184 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0236 -0.8327 -0.7042 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 -1.3842 0.8814 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 1.0262 0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2491 1.7171 -0.1683 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7165 1.4970 0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0629 0.0058 0.5124 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0811 1.1368 -0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5656 -0.2179 0.9412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3944 -0.4460 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1076 1.2370 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0473 -0.6128 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5861 0.8296 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 2.1239 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 0.5428 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9392 1.7753 2.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 1.9850 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -1.7491 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 0.2415 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8438 0.2949 2.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3648 -2.0635 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5571 -0.0193 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0226 -1.4216 -0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8001 -0.6623 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3935 -1.7040 -2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6538 -1.7621 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7366 -2.0877 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6089 -0.1960 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 2.8027 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 2.0358 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.5168 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 -1.0531 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0658 -0.8861 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 0.3815 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.0370 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 -0.1670 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2387 -1.6847 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1323 1.3793 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 -0.2394 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4576 3.1874 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 1.6514 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0161 1.7530 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1910 2.8305 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 1.3309 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 2.5741 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 2.4188 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 -2.2005 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -2.2529 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 0.5085 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9618 -0.8143 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 0.2680 2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 1.3285 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -0.3173 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8441 -1.7022 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4991 -3.1515 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 2.5248 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1691 0.5918 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1073 -1.4266 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3646 -2.4834 -3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4447 -1.4706 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8704 -0.8341 -3.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6618 -2.1026 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8574 -2.7925 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9979 -0.4335 -2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6238 -0.5740 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6425 0.8823 -1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 26 1 0 0 0 0
2 10 1 0 0 0 0
2 58 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
4 30 1 0 0 0 0
5 26 2 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 14 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 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 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 2 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,8R,9S,10R,13S,14R,17S)-3-methoxy-10,13-dimethyl-17-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C25H38N2O2S/c1-23-10-7-18(29-4)15-17(23)5-6-19-20(23)8-11-24(2)21(19)9-12-25(24,28)16-30-22-26-13-14-27(22)3/h13-15,18-21,28H,5-12,16H2,1-4H3/t18-,19-,20+,21-,23+,24+,25-/m1/s1
4.3 InChlKey
BNOQCYMVNKKTQV-SXGDQUGNSA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@]4(CSC5=NC=CN5C)O)C)OC
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
