3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
-6.1695 0.4646 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8440 1.7576 -1.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4293 1.1827 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6012 0.6167 -0.9026 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4205 1.0251 0.6104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1587 0.1762 -0.5712 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7262 1.5599 -0.5057 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9988 0.9016 0.7277 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7073 2.4148 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 2.4367 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 -0.2798 -1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 0.3955 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5070 -0.2817 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9594 1.8505 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7285 0.1370 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2657 -1.2634 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 2.1577 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -1.4711 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -0.5631 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 0.6502 2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3055 1.9667 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 0.6876 -0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1589 2.1867 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6571 2.9750 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 -2.3559 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 2.0864 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6985 2.4908 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 -3.2811 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0875 1.0605 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0991 2.3473 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -4.3840 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4663 0.7531 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2161 2.7156 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 3.2239 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5224 -4.2185 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9535 -5.6248 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6663 -0.0525 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5619 1.2695 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -5.2938 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8353 -6.7001 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9618 -0.3415 1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8572 0.9806 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 -6.5347 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0572 0.1752 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 1.4728 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 0.5549 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 0.4605 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 2.4541 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0951 3.3516 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 2.4596 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 2.9531 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 3.0318 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2885 -0.3561 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 -1.2900 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 0.7645 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 -0.3393 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4418 0.0383 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 0.9553 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3254 -0.6983 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 0.5682 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -0.2970 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 2.4077 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 3.0257 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -2.4541 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2262 -0.8890 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3182 -1.3951 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8284 -0.2776 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9026 1.4712 2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 0.5691 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6427 1.9810 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 2.8366 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6980 0.8141 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 1.5115 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 3.1976 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 3.8610 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5721 3.2963 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9874 2.6646 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6661 1.0576 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5055 2.7256 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5537 3.5291 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6668 1.8788 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2433 1.3016 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1711 2.0834 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2000 2.5765 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1343 3.7598 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5302 2.8704 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2133 3.2005 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9487 4.2675 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 -3.2577 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0021 -5.7695 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8431 -0.4756 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4276 1.8989 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -5.1652 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 -7.6663 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1183 -0.9687 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7104 1.3827 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7471 -7.3719 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0659 -0.0498 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 29 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 45 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 46 1 0 0 0 0
6 16 1 0 0 0 0
6 47 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 48 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 49 1 0 0 0 0
9 50 1 0 0 0 0
10 51 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 57 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 62 1 0 0 0 0
17 63 1 0 0 0 0
18 64 1 0 0 0 0
19 22 1 0 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
20 67 1 0 0 0 0
20 68 1 0 0 0 0
20 69 1 0 0 0 0
21 22 1 0 0 0 0
21 70 1 0 0 0 0
21 71 1 0 0 0 0
22 72 1 0 0 0 0
23 26 1 0 0 0 0
23 73 1 0 0 0 0
23 74 1 0 0 0 0
24 75 1 0 0 0 0
24 76 1 0 0 0 0
24 77 1 0 0 0 0
25 28 3 0 0 0 0
26 27 1 0 0 0 0
26 78 1 0 0 0 0
26 79 1 0 0 0 0
27 30 1 0 0 0 0
27 80 1 0 0 0 0
27 81 1 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 82 1 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
32 37 2 0 0 0 0
32 38 1 0 0 0 0
33 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
35 39 1 0 0 0 0
35 89 1 0 0 0 0
36 40 2 0 0 0 0
36 90 1 0 0 0 0
37 41 1 0 0 0 0
37 91 1 0 0 0 0
38 42 2 0 0 0 0
38 92 1 0 0 0 0
39 43 2 0 0 0 0
39 93 1 0 0 0 0
40 43 1 0 0 0 0
40 94 1 0 0 0 0
41 44 2 0 0 0 0
41 95 1 0 0 0 0
42 44 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
44 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5R,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-(2-phenylethynyl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
4.2 InChl
InChI=1S/C42H54O2/c1-29(2)13-12-14-30(3)36-21-22-37-39-33(20-19-31-15-8-6-9-16-31)27-34-28-35(44-40(43)32-17-10-7-11-18-32)23-25-41(34,4)38(39)24-26-42(36,37)5/h6-11,15-18,27,29-30,34-39H,12-14,21-26,28H2,1-5H3/t30-,34+,35+,36-,37+,38-,39-,41+,42-/m1/s1
4.3 InChlKey
PMNWQMFNSCUROW-CQGYGFDQSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2C(=C[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C#CC6=CC=CC=C6)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
