3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
4.1650 -2.8157 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7690 0.9676 0.9763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 -0.7853 1.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -0.7171 -1.2421 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6493 0.1607 -0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6909 -0.7524 -1.0702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2253 0.6428 -0.6531 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8003 0.6825 -0.6090 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8466 -0.7472 0.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3203 -0.4456 0.3364 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2029 0.5291 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5558 1.1529 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5618 -2.0759 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2577 -1.8591 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0071 -1.7296 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7895 -1.8321 -0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3190 2.0560 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 1.4537 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8536 -0.4138 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1516 -0.0490 0.5623 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3341 0.5043 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 2.1038 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 0.9546 0.9555 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3440 -1.0186 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 0.5683 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 -0.3735 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0760 0.8171 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5936 1.0086 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9275 2.2448 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2228 -0.2320 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 -0.2790 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0686 -0.9783 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 1.3439 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5360 -1.3547 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -0.2570 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 1.2215 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.3660 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4303 2.2404 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 1.0030 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -2.7596 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4623 -2.5680 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -1.8109 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 -2.8440 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4905 -1.2623 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 -2.6341 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2298 -2.1386 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 2.2944 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0099 2.8573 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8193 1.2345 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2875 2.0056 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 2.1397 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1860 -1.1734 1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3433 -0.6839 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3744 0.7528 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 -0.4536 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 0.5580 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 1.2917 -2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 2.0993 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1201 3.0589 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 1.1065 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1843 -1.8546 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4838 -1.4439 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7120 -0.1649 2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0035 0.9693 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3550 1.4137 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8452 -3.6773 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0498 1.8392 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 0.6821 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6249 1.7120 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0316 1.1419 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5018 3.1454 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0110 2.3858 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5271 2.1564 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7872 -0.4378 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3006 -0.0891 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0937 -1.1238 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 66 1 0 0 0 0
2 23 1 0 0 0 0
2 67 1 0 0 0 0
3 26 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-3,6-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]-6-methylheptan-4-one
4.2 InChl
InChI=1S/C27H46O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h16-18,20-25,28,30H,6-15H2,1-5H3/t17-,18+,20+,21-,22-,23-,24-,25+,26-,27-/m1/s1
4.3 InChlKey
MFRSYEFNIGJEOG-QBDSJARVSA-N
4.4 Canonical SMILES
C[C@H](CC(=O)CC(C)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
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
