3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
7.7872 -0.3625 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3747 -0.3252 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8156 -2.0348 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1069 -0.3060 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5547 0.9297 0.5830 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0536 1.0536 0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7760 -0.1788 0.7702 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6455 -0.5235 0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2332 -1.5717 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -1.3314 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 2.1952 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 2.2585 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 0.8091 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 -1.4954 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1827 0.4133 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 2.0029 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5930 -0.5194 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 -1.1272 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1010 1.7611 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9115 0.7403 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7358 -1.5900 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3722 -0.2141 -1.1572 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5190 0.0741 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 -1.6004 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3932 -1.0041 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8399 1.2588 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6676 -0.9125 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1124 1.3327 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0114 0.2676 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 -0.0606 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7182 0.8069 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 1.1258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4106 -2.0109 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 -2.3364 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -1.1176 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -2.2601 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 2.9977 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 2.5450 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.1521 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 2.4756 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -1.1720 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 -2.5043 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 2.9130 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 0.2906 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 -1.4147 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -0.7194 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -0.5288 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4865 -2.1473 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9402 -1.1914 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 2.4485 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3522 1.7284 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3219 0.4273 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1045 -2.0776 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0539 -2.2396 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1244 0.1984 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 -0.7204 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -2.1705 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1531 2.0859 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3732 -1.7347 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 2.2333 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9926 0.3539 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 56 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 24 2 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 2 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 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 57 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
4.3 InChlKey
PAFKTGFSEFKSQG-PAASFTFBSA-N
4.4 Canonical SMILES
CC12CCC(CC1=CCC3C2CCC4(C3CC=C4N5C=NC6=CC=CC=C65)C)O
4.5 lsomeric SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC6=CC=CC=C65)C)O
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
