3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
0.6473 3.3467 0.9987 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 3.8025 -1.0060 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -2.4577 -3.8420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 0.2216 0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1932 0.0422 1.1544 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9298 -1.0263 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 1.4763 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 -0.8441 0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6681 1.6621 0.7200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8550 0.3891 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8566 -1.2369 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3787 -1.0236 -0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0091 1.2795 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -0.1133 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 -2.1204 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0875 2.9231 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 0.1135 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9999 1.3046 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9791 -2.3111 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5687 -2.1962 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 -2.1816 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4325 -2.3007 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 -2.2401 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5555 -2.3720 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -2.3460 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 2.2430 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -2.2674 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 1.8660 -1.8702 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1381 1.4536 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 -1.2392 1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 2.9620 -2.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5118 0.7684 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 0.1461 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9633 -1.7067 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 3.2726 -3.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1636 1.0129 1.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3038 -0.8316 3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4074 0.5292 3.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 0.3615 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8682 -1.2656 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3299 -1.9022 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0958 1.4426 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 2.3792 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 -0.6539 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6917 1.8164 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 0.2376 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1689 0.4987 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7282 -1.4884 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -2.1300 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 -0.7482 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8111 2.1954 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 -0.2410 3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7241 0.7608 3.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5696 -1.0000 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -3.0122 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 -2.1968 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7042 3.7964 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 2.8099 2.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3815 -0.2368 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5705 0.4266 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5560 2.2260 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 -2.6577 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2297 -3.1093 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3396 -2.1566 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -2.1224 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -2.3286 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -2.4083 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7422 2.3279 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5310 1.4212 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 -2.1521 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -3.2806 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 0.9749 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 0.7780 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 2.3353 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5149 2.6246 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 3.8748 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2987 1.4983 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5635 0.0258 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 -2.4928 -4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 -2.7693 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 3.9238 -4.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 3.8031 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 2.3641 -4.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 2.0835 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4913 -1.2148 4.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6738 1.2153 3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 79 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 39 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 45 1 0 0 0 0
10 46 1 0 0 0 0
10 47 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 17 1 0 0 0 0
12 19 1 0 0 0 0
12 50 1 0 0 0 0
13 18 2 0 0 0 0
13 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 20 1 0 0 0 0
15 55 1 0 0 0 0
15 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
17 18 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
18 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 65 1 0 0 0 0
22 24 1 0 0 0 0
22 66 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 30 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 32 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 35 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 36 2 0 0 0 0
34 37 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 38 1 0 0 0 0
36 84 1 0 0 0 0
37 38 2 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,17S,22S,24R)-24-[(1S,5S)-1,5-dimethylcyclohex-2-en-1-yl]-17-ethyl-19,20-dithiatetracyclo[20.3.1.13,7.09,14]heptacosa-3,5,7(27),9,11,13-hexaen-5-ol
4.2 InChl
InChI=1S/C35H48OS2/c1-4-26-11-12-31-9-5-6-10-32(31)17-29-15-28(20-34(36)21-29)14-27-16-30(24-38-37-23-26)19-33(18-27)35(3)13-7-8-25(2)22-35/h5-7,9-10,13,15,20-21,25-27,30,33,36H,4,8,11-12,14,16-19,22-24H2,1-3H3/t25-,26-,27+,30-,33+,35-/m0/s1
4.3 InChlKey
WFDNBKYCWFAFGP-KUGKCWONSA-N
4.4 Canonical SMILES
CC[C@H]1CCC2=CC=CC=C2CC3=CC(=CC(=C3)O)C[C@@H]4C[C@@H](C[C@@H](C4)[C@@]5(C[C@H](CC=C5)C)C)CSSC1
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
