3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.8553 -1.5610 -2.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 3.7502 -0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1593 2.3808 -0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9588 0.2212 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -0.7081 -0.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6513 -1.0939 0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5929 -0.9890 -0.6516 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2045 -0.1625 0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7656 -0.3389 0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1019 -0.7293 0.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4272 0.0164 -0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0756 -0.2388 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4473 -0.4083 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2950 -0.6569 -1.9829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7856 -1.3528 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -1.2507 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8156 -0.7813 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3942 0.5719 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5346 -2.5946 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 -1.2421 1.1143 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3860 1.5271 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 -1.7949 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 2.0604 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9832 2.3676 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5880 -0.8321 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -0.7331 2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 0.6771 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 1.0259 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3781 2.8697 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 0.3805 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -2.0597 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0135 0.8921 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 0.3675 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 -0.2591 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 0.8223 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4881 -0.4918 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -1.4082 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 0.3001 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 0.3508 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -0.8349 -2.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -2.4030 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -2.2363 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8186 -0.5652 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 -1.8398 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 -0.4695 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9417 0.3839 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4551 0.3083 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 -2.9245 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0025 -3.2446 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0111 -2.8120 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 -2.3388 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3633 1.8663 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 1.7320 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 -2.5380 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 -2.0355 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2184 -1.9420 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8177 2.6329 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2797 2.4074 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0612 2.1822 0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 -1.1962 1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 -1.3442 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 -2.4649 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 -1.3504 3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 0.3176 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9313 -0.8098 3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8504 3.9233 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6810 1.1906 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 1.0786 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2254 2.6156 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3067 3.9582 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5187 2.4590 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 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
18 23 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
4.3 InChlKey
GRQROVWZGGDYSW-ZQMFMVRBSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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
