3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-2.5372 3.0482 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2011 -1.2112 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -0.2206 0.1065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5111 0.8707 0.5581 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9044 0.7294 -0.0800 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4832 -0.6754 0.2658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7404 0.2481 0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0744 -1.5753 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 -0.8981 -0.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2740 2.1664 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 -1.8268 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7272 1.7833 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 1.8336 0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0640 -0.3833 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7400 -0.2432 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 0.3354 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5711 -2.1283 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3069 1.5313 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 -1.1598 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2752 0.1680 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0550 -2.3033 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 0.2160 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8414 -1.0396 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9850 -1.9073 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 -0.3900 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2139 -0.2058 -0.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3200 4.1295 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5762 -0.9520 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2972 1.2975 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4535 -2.4544 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7149 -0.3625 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8122 1.5793 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 0.7668 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 0.8341 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6328 -0.6766 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 0.0462 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1301 -1.6137 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 -2.4236 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 2.5300 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 2.9637 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3853 -2.0064 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -2.7589 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 2.1168 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.2805 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 1.9806 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 -0.1528 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 -0.3541 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 0.6737 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3850 -1.0783 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4706 -2.0389 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0516 -3.0516 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 2.3168 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 -2.1087 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2355 -0.3647 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7698 -1.2213 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4584 0.0702 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8403 1.0601 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4612 -3.1468 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1928 -2.5745 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 1.3009 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9771 0.0690 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8255 -0.8614 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 -2.3567 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -2.2115 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 -2.3782 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5971 -1.4427 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2805 0.0927 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5202 -0.6711 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 4.1886 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 4.0989 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7794 5.0523 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2229 -1.3864 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8700 -0.8693 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9096 1.8386 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 1.7378 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3546 -2.9784 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3405 -2.6649 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6005 -2.8867 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9022 0.6850 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5052 -0.4255 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6467 -0.9087 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8701 1.3219 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 2.6453 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 1.0178 -2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 72 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 18 1 0 0 0 0
13 45 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 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
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
29 32 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
32 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27+,28+,29+,30-/m1/s1
4.3 InChlKey
LJJLFLNKMQSUFO-XNXDZERNSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OC)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C)C(C)C
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
