3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
-4.5003 0.0380 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 0.8430 0.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4394 -0.1388 -2.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2991 1.8097 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 -0.8389 0.8002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8036 0.0483 1.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1828 0.1018 -0.1805 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5279 -0.5176 -0.7699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6911 0.6392 0.3371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3802 -1.0161 0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9046 1.2292 1.0667 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3093 -1.4175 1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 0.8103 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8956 -0.6805 2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 1.5610 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5978 -2.0358 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1190 0.2608 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 -1.4203 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 0.6098 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 -2.0558 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 1.1587 2.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 1.3517 0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2400 -1.6159 -1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5751 -0.2706 -0.6282 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7818 0.2366 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3510 1.8729 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9984 -2.7361 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 -1.6416 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 2.2165 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5019 1.1497 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 -0.2062 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5418 -0.9396 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5114 1.8831 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0274 -1.1920 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 -2.2627 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 3.1658 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 0.9236 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -0.1817 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 -0.1302 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 2.2260 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7843 -2.1654 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -0.6335 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1236 0.0897 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8469 1.5421 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -0.9065 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 -1.6240 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5404 2.4325 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 1.9594 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1943 -2.3478 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 -2.9510 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -0.3372 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 0.8319 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 1.5061 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 0.9012 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -2.6624 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 -1.7712 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4928 -2.7563 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 1.8396 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 0.7212 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 1.7924 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2312 -2.6205 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -1.4638 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 -1.6388 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5437 -0.6489 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7852 -0.5376 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 1.1058 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4542 2.9621 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3229 1.5985 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -3.5534 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -2.6533 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 -3.0483 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7215 -1.7163 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4823 -0.8183 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -2.5700 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 1.6371 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7655 2.5749 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 3.1127 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3828 1.0865 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7921 1.6787 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -0.8239 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4861 -1.7538 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1728 -1.7598 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5887 -0.2540 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7876 -2.0977 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3059 -2.7925 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8330 -2.9218 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8771 -0.6156 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4011 3.1337 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0451 3.3278 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6473 3.9981 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 31 1 0 0 0 0
2 24 1 0 0 0 0
2 33 1 0 0 0 0
3 32 1 0 0 0 0
3 87 1 0 0 0 0
4 33 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 40 1 0 0 0 0
12 16 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 17 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
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
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 25 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 26 1 0 0 0 0
22 29 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
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 30 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 72 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 31 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 32 1 0 0 0 0
31 80 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1
4.3 InChlKey
MYKPKZPRXSYQEQ-QCPMDXGFSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4C(CCC4(C3(CCC2C1(C)C)C)C)C5(CCC(O5)C(C)(C)O)C)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)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
