3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-8.0497 -0.3229 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 -0.4611 -0.6697 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2014 0.8591 -0.2850 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3215 -0.3949 0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8694 -0.5824 0.1127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9753 -0.0481 -0.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7037 0.7743 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 0.8319 0.1473 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0100 -1.5490 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 -1.7185 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 1.9173 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 1.3849 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4874 -1.4612 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 0.7846 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9520 1.7344 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -0.9755 -1.0480 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2310 -0.8882 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 1.6953 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 -1.2741 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 -1.5284 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6416 -0.1430 1.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4409 -0.4094 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7170 2.1862 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -2.3884 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7425 -0.1742 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 0.4431 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3408 -0.3779 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2746 1.6593 1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0889 -1.8802 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8599 -0.0630 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 2.3702 1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.0551 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2163 -0.1083 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1132 0.0211 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2726 1.2899 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 -2.5315 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -1.2953 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -2.4240 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -2.2045 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2624 2.0266 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 2.9011 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 2.0202 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 1.4081 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0934 -2.4830 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 -1.0648 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4340 0.3983 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 2.7744 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 1.4699 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -1.0388 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6929 -0.2070 -2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -0.9109 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 -1.8900 -2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 2.5163 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5054 -0.8305 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 -1.2174 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8621 -2.3405 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3789 -2.1277 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3360 -2.0649 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4623 0.3133 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1539 -1.1074 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5722 0.5313 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8098 2.1327 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3662 2.6886 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4687 2.8152 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -2.3898 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 -2.9658 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -2.9474 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3528 -0.8700 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 -1.1030 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0057 0.5100 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1487 -0.1558 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3835 2.2143 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4043 -2.2959 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7072 -2.1167 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0339 -2.4255 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0498 1.0083 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8050 -0.5871 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1636 -0.3689 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4331 1.9408 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4795 3.4062 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7448 2.3904 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 18 2 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26?,27?,28+,29-,30+/m1/s1
4.3 InChlKey
LPZCCMIISIBREI-OPQCMHENSA-N
4.4 Canonical SMILES
C/C=C(/CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(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
