3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
5.0007 0.9040 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2171 -1.8674 -0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5662 0.0814 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8628 -0.7160 0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 0.4406 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9002 1.5221 0.3525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5246 1.3091 -0.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0408 -0.0880 0.2925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1862 0.9876 0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4131 -0.9045 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 -0.3636 -0.2525 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0252 -1.2249 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 2.8284 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 2.5152 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 2.4242 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 0.3497 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 0.8429 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 -1.6142 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9167 2.0749 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4899 -0.6078 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 0.4110 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5590 -1.8777 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8402 0.6111 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 -0.6203 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 -1.4729 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 -0.7332 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -2.6501 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8765 -1.9968 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2716 -0.5649 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 1.4729 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 1.3532 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1142 -0.0421 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 0.8018 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -0.8884 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 -1.7152 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 -1.4625 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.1413 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 3.6604 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4779 3.1094 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7193 2.8979 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 3.0274 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2938 3.3242 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 2.6933 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 1.2677 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 -0.4688 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 0.1539 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 -1.4846 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 -2.5153 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5991 2.8940 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9952 0.2013 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -1.5438 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 -0.6800 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9593 -2.5868 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -2.3610 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4800 1.4898 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -1.0418 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3288 -3.3114 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0865 -3.2497 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3084 -2.3003 2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 -1.2001 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9466 -2.5680 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7060 -2.6621 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3537 -0.1013 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1895 -1.1388 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2598 0.2422 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1915 -1.9803 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 1 0 0 0 0
2 66 1 0 0 0 0
3 26 2 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
4 56 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 2 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
4.2 InChl
InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
4.3 InChlKey
VAPSMQAHNAZRKC-PQWRYPMOSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CC=C4C3(CCC(=C4)C(=O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)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
