3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
2.2044 -0.7313 -2.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7122 -0.0537 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4816 1.1358 0.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8240 -1.3973 -0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8952 -0.5936 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5950 1.6071 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5853 0.4496 1.1258 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1668 1.3871 -0.4075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6634 0.3887 0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2502 2.5008 -0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2155 2.5812 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4852 -0.8130 0.5433 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3810 1.7043 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 0.3688 2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8033 1.1660 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 2.7618 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 -0.5888 2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 0.1591 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0953 2.2224 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1670 1.3696 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -1.0083 -0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5237 1.6576 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 3.8843 -0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0078 1.0078 -1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 1.1401 -0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5715 -2.2121 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7545 -1.1681 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 -2.5268 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9674 0.0890 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9212 -1.3908 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 -1.2229 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9631 -1.3008 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 -2.3774 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8151 -0.3657 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6139 -2.5332 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6585 -3.6097 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9617 -3.6876 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1507 2.5493 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9885 -0.4778 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 0.4318 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8553 3.4669 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 -1.7316 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 1.9573 3.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 0.7300 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 1.3506 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 -0.0104 3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 2.0958 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2543 0.7772 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9915 3.7545 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1624 2.7442 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 -1.5397 2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4914 -0.1408 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 3.0972 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 2.1140 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 0.4518 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 1.5215 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -0.1197 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 1.8638 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2148 1.5877 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9206 2.5498 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3423 4.6720 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 3.9077 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0835 4.1715 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5999 0.9022 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 0.0837 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 2.0019 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -2.0400 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9415 -3.1048 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -0.2653 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7416 -1.3224 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1530 -2.0403 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3645 -3.4015 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8668 -2.7880 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4888 -0.4133 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9937 -2.3631 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4678 -0.4831 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4186 -0.4598 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 0.6184 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6286 -2.5940 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1512 -4.5091 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4685 -4.6471 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 25 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 0 0 0 0
4 30 1 0 0 0 0
4 34 1 0 0 0 0
5 30 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 40 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 42 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 67 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 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 35 1 0 0 0 0
32 74 1 0 0 0 0
33 36 2 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 37 2 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
4.2 InChl
InChI=1S/C32H44O5/c1-20(10-15-29(34)36-4)25-13-14-26-24-12-11-22-18-23(37-30(35)21-8-6-5-7-9-21)16-17-31(22,2)27(24)19-28(33)32(25,26)3/h5-9,20,22-27H,10-19H2,1-4H3/t20-,22-,23-,24+,25-,26+,27+,31+,32-/m1/s1
4.3 InChlKey
IHSLYRNKWRVRNA-YUSNTVFCSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)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
