3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 86 0 1 0 0 0 0 0999 V2000
5.0198 2.9591 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2386 -1.0850 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4565 -0.0850 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5212 1.0222 -0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9029 0.8991 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5162 -0.4841 -0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9643 -0.6722 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7167 0.3682 -0.8591 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8409 0.5270 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1253 -1.4334 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -1.6552 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2784 2.3074 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 2.0473 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7254 1.9042 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2493 1.8878 0.2344 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5986 -1.9880 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 -0.1132 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 -0.2824 -0.4618 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3212 0.3797 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9218 -0.7475 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 -2.1460 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9036 -0.9410 -0.2869 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1877 0.3044 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -1.8047 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5752 -0.3212 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1906 -0.1502 0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5436 -0.9152 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2963 1.3506 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3990 -2.4148 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6854 -0.3382 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8230 1.6202 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 0.9251 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 0.9620 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -0.4756 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 0.1721 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 0.5040 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -2.2892 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 -1.4814 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 -2.5812 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 -1.8310 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 2.6694 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 3.1108 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4236 3.0073 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 2.1239 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0583 2.3998 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3913 2.2250 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 2.0057 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0621 -2.8616 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -2.0215 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 -0.2309 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 -0.9482 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 0.8030 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 -0.0583 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9137 1.2010 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4507 0.4678 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 0.1131 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -1.6449 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 -0.7923 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4759 -3.0495 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1939 -2.3198 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9545 -0.9151 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9421 0.1645 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.3881 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9109 -2.2894 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 -2.0993 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 -2.2496 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0587 2.8434 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5472 -1.3726 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2489 0.1549 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2105 -1.1045 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4948 -0.6087 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8447 -0.8403 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3004 1.8045 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9118 1.8859 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5434 -2.8375 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2771 -2.6199 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2949 -2.9521 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6107 -0.8976 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4687 -0.3946 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8883 0.7058 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2498 1.0638 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7381 2.6867 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8780 1.3482 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 67 1 0 0 0 0
2 22 1 0 0 0 0
2 70 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
16 21 1 0 0 0 0
16 48 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 23 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
19 22 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 71 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 72 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
4.2 InChl
InChI=1S/C29H52O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-27,30-31H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-/m1/s1
4.3 InChlKey
FFLGORGANMRISQ-SJSKENPGSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)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]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)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
