3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101107 0 1 0 0 0 0 0999 V2000
-6.7797 -0.3103 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -3.9046 -0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1218 0.3073 1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -1.0438 0.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5578 3.6039 -2.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 -2.3331 0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3093 -0.9173 0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8914 -0.8838 -0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5353 -1.7626 0.9990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8938 -2.1057 0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4080 -3.1152 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -3.1717 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -0.0736 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 -1.7772 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3637 0.6010 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -1.2397 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 0.0822 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -3.1682 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 -3.3847 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3617 -1.3002 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 0.7834 0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0578 -1.4287 2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6468 -0.4228 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 -1.7847 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 -3.1170 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6115 -1.9493 2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 -2.9045 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5637 -1.2935 -2.0114 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3752 2.0576 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 -1.1996 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1559 1.4548 0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7143 0.0891 -0.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2761 -0.3035 -0.3225 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4769 -2.2046 -3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1614 2.5142 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6750 2.2391 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6664 3.0644 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6828 3.3142 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7389 3.6003 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5398 1.9212 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 4.5829 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7736 4.7705 1.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2660 3.4273 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2574 4.2525 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 4.4340 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -0.3923 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -1.2734 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2630 -2.6546 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 -4.1386 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 -3.7446 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -3.7332 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 0.9303 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 -0.5222 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 1.1243 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6497 1.1364 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0573 0.7496 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 0.5830 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 -2.6950 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6648 -3.3504 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2327 -4.1662 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 -4.3043 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2805 -3.5261 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 -2.3789 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 -0.8528 -2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 -0.9652 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5886 0.8389 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 -2.0925 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4925 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1104 -1.1828 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 -1.1587 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7059 -1.8976 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -2.9124 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 -3.8962 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8313 -2.8668 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4694 -2.8351 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 -0.2904 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4430 -2.2002 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6153 -0.7954 -2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3907 -0.4920 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6326 0.5765 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 -3.2014 -3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0379 -1.7662 -4.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 -2.3223 -3.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2908 2.0784 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4603 1.4616 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 2.9392 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 2.7711 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5106 3.5799 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7301 3.9412 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8240 3.2713 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1252 1.1221 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0822 2.2146 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5382 2.7619 -0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2428 5.4454 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 4.4675 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 4.7539 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2960 5.7306 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9385 -0.4529 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4842 5.0364 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0175 5.3643 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 4.4809 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 25 2 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
4 98 1 0 0 0 0
5 43 1 0 0 0 0
5101 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 47 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 17 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 17 1 0 0 0 0
16 24 2 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 25 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 23 1 0 0 0 0
21 29 1 0 0 0 0
21 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
22 69 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 30 1 0 0 0 0
28 34 1 0 0 0 0
28 76 1 0 0 0 0
29 36 2 0 0 0 0
29 37 1 0 0 0 0
30 33 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 32 1 0 0 0 0
31 35 1 0 0 0 0
31 40 1 0 0 0 0
32 33 1 0 0 0 0
32 79 1 0 0 0 0
33 80 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 38 1 0 0 0 0
35 39 1 0 0 0 0
35 84 1 0 0 0 0
36 43 1 0 0 0 0
36 85 1 0 0 0 0
37 44 2 0 0 0 0
37 86 1 0 0 0 0
38 41 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 42 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
42 97 1 0 0 0 0
43 45 2 0 0 0 0
44 45 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,5S,8S,9S,10S,14R)-17-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-2-(3-hydroxyphenyl)-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
4.2 InChl
InChI=1S/C40H56O5/c1-23(19-29(42)35-40(7,45-35)25-12-8-9-13-25)33-28-15-16-32-37(4)21-27(24-11-10-14-26(41)20-24)34(44)36(2,3)31(37)17-18-38(32,5)39(28,6)22-30(33)43/h10-11,14,20,23,25,27,29,31-32,35,41-42H,8-9,12-13,15-19,21-22H2,1-7H3/t23-,27+,29-,31-,32+,35+,37-,38+,39+,40-/m1/s1
4.3 InChlKey
LLGTZICJEFLSRJ-OUPOKNFCSA-N
4.4 Canonical SMILES
C[C@H](C[C@H]([C@H]1[C@@](O1)(C)C2CCCC2)O)C3=C4CC[C@@H]5[C@@]([C@]4(CC3=O)C)(CC[C@H]6[C@]5(C[C@H](C(=O)C6(C)C)C7=CC(=CC=C7)O)C)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
