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
-2.7692 2.4678 1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 -1.1461 -0.2366 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 -0.1624 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4948 1.0114 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8771 0.7168 -0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4800 -0.5476 0.3093 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7511 0.4977 0.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0756 -1.3364 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 -0.9401 -0.3300 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2884 2.2091 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 -1.7313 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 1.9287 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8410 1.9134 -0.2336 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0752 -0.2209 0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7597 -0.6008 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 0.3011 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6071 -1.9025 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 1.5556 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 -1.6469 -1.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 0.0689 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -2.1666 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 0.5826 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8531 -0.8630 0.1774 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9939 -1.6497 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -0.0633 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2280 -0.2708 -0.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5766 3.6294 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5898 -1.0345 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 1.0773 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4645 -2.4032 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7267 -0.2404 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8339 0.9667 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 1.1965 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7692 0.5182 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6747 -0.2591 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 0.5941 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -1.0702 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 -2.2386 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 2.2814 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 3.1540 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -2.2108 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8707 -2.5003 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 2.0286 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0681 2.6565 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 2.6788 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2946 -0.2842 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 -0.8654 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 0.1847 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4045 -1.4834 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5753 -1.4837 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0876 -2.8669 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 2.3794 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 -2.6295 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0726 -1.0549 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 -1.8260 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3281 -0.3435 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7780 1.0108 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5304 -2.7959 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1453 -2.7467 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 1.5908 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 0.7300 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9088 -0.3672 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4409 -2.3057 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 -1.6815 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 -2.1234 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6037 -0.9979 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2882 0.5969 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5360 -0.9122 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 4.1651 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4500 4.3056 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6300 3.3713 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1449 -1.6011 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8872 -1.2413 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9250 1.7961 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3129 1.5154 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3660 -2.9995 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3478 -2.3158 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6127 -2.9639 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9160 0.6992 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5134 -0.0099 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6583 -0.8167 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8919 0.6909 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7352 1.9305 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2656 0.2237 -3.0791 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,7S,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-MPQWDPDWSA-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
