3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 94 0 1 0 0 0 0 0999 V2000
9.0892 -1.6886 -2.5599 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.3507 -1.7219 0.3601 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3868 -0.1460 -1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -0.1616 0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6471 0.7295 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2226 0.6218 0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2526 -0.8586 0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9484 0.2384 -0.2603 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7071 -1.0292 0.8322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2238 -1.6202 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 2.0973 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7915 -1.8534 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 1.7724 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7373 1.5236 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7825 0.1523 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6355 0.0878 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2679 -2.4041 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2684 -0.1864 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 1.2053 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 -0.9842 2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1248 -0.1099 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7631 -2.6044 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 -1.4717 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4958 0.3133 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8212 -0.1378 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0132 0.3620 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0591 -0.7516 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3381 -0.1151 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5735 -0.7484 -0.9185 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5280 0.3559 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1632 0.6600 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8531 -0.0926 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7764 1.5266 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0403 0.4020 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4260 2.9109 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 3.7265 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.3906 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2123 0.9601 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 -1.0997 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 -0.1964 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -1.8867 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 -2.3017 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9701 2.7084 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 2.6590 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8062 -1.8038 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -2.8797 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3821 2.3151 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2023 2.0943 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 2.5686 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 1.4480 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 1.1576 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 0.0828 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -0.5577 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1005 -2.5197 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7235 -3.2234 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3447 0.1873 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3016 -1.2810 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 1.9532 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -1.0014 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1640 -1.8471 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -0.0780 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 0.6945 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 -0.0174 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 -3.5697 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 -2.6658 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4294 -1.5173 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4899 1.4086 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4408 -0.0455 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 0.2386 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8442 -1.2329 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9999 1.4580 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9258 0.0003 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3432 -1.2104 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4347 0.2642 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9925 -1.3318 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4421 -0.0407 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5115 1.4500 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8475 1.1829 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2577 0.5917 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8856 -1.1869 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9359 0.2881 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6867 1.6469 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0631 1.0027 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0554 1.4956 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9770 0.0687 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0051 0.0145 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1353 3.4480 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5171 2.8089 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3220 3.2288 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 3.8721 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4917 4.7123 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
2 27 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 38 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 39 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 40 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 19 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 24 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 23 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 23 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 66 1 0 0 0 0
24 25 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 28 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 31 1 0 0 0 0
29 75 1 0 0 0 0
30 32 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 34 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 35 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
35 36 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-bromohexanethioate
4.2 InChl
InChI=1S/C33H55BrOS/c1-5-7-9-10-11-12-13-24-16-18-28-27-17-15-25-23-26(36-31(35)30(34)14-8-6-2)19-21-33(25,4)29(27)20-22-32(24,28)3/h15,24,26-30H,5-14,16-23H2,1-4H3/t24-,26-,27-,28-,29-,30-,32+,33-/m0/s1
4.3 InChlKey
UAMJDBHGEBLGGF-WUUSPZRJSA-N
4.4 Canonical SMILES
CCCCCCCC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)SC(=O)[C@H](CCCC)Br)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
