3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-2.4206 1.7171 -0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -3.3442 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0548 -2.0260 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2207 -1.6129 -0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3497 1.0797 -1.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7603 -0.3901 -2.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 2.4428 1.4088 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4354 1.3871 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 0.3067 0.6676 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2291 -1.0521 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6778 0.0127 1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6982 -1.0584 1.0741 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5015 -0.5445 -0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7024 1.0921 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9478 0.6456 0.4856 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7267 -1.9014 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 -0.4409 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9847 -2.2062 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 1.2577 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 1.1457 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -1.9110 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 -1.5548 -0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1685 1.0168 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3602 -1.7059 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0624 -1.3001 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 1.7293 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2386 1.6249 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 -0.7801 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4584 0.6634 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1390 -2.7747 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8430 -0.9143 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7651 3.0081 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5868 1.8627 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 2.5458 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 -0.9491 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 3.6224 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 0.0216 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4045 0.1207 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5034 0.1244 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6987 -0.9608 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2168 -0.4030 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -0.1676 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 2.1767 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 0.8145 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 0.3326 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0178 -1.4247 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3044 -2.8718 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3535 -0.4720 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 1.0532 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.0827 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3782 2.0922 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0906 1.4374 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6314 0.6279 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 -1.4096 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -2.1540 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0409 -2.8953 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -0.9917 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 -2.5703 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -2.0838 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 -1.3375 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 -2.3386 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 2.7573 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 -0.8671 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0375 0.6745 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -2.4956 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6395 -3.5189 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 -3.3075 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2206 2.9447 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 3.4070 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9658 3.7576 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2574 0.9337 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 2.3507 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 2.5129 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5291 -2.8667 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9447 -2.5181 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8332 1.8603 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3321 -1.7767 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 4.2291 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4889 4.2671 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 3.1736 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8180 0.8391 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4902 0.2729 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3657 0.9514 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5223 -0.8141 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6703 -0.7857 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7145 -1.9637 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9578 -0.9406 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3199 1.5020 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 34 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 74 1 0 0 0 0
4 28 1 0 0 0 0
4 75 1 0 0 0 0
5 29 1 0 0 0 0
5 76 1 0 0 0 0
6 31 2 0 0 0 0
7 34 2 0 0 0 0
8 38 1 0 0 0 0
8 88 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 35 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 38 1 0 0 0 0
37 81 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
4.2 InChl
InChI=1S/C32H48O8/c1-17(33)40-21-15-29(6)22-11-10-18-19(14-20(34)26(37)28(18,4)5)31(22,8)24(36)16-30(29,7)25(21)32(9,39)23(35)12-13-27(2,3)38/h10,12-13,19-22,25-26,34,37-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32?/m1/s1
4.3 InChlKey
PKTPBFBNOBGLCY-MZRCPWCYSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1C(C)(C(=O)/C=C/C(C)(C)O)O)C)C)C[C@@H]([C@H](C4(C)C)O)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
