3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
8.9639 -1.0333 0.6948 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 2.9457 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4543 0.2480 2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2384 1.9432 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8049 -1.1476 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7541 -1.8266 0.8132 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8796 -1.2061 -0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6282 0.5193 -0.7133 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 1.0536 -0.6812 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8759 -0.1540 -0.9009 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2388 0.6760 -0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8266 -0.5502 -0.8416 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2999 -0.9363 -0.4195 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4177 0.2292 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2117 0.3287 -0.4737 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4593 -1.4547 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -1.7610 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2099 1.8729 -0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0529 2.0598 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 1.7527 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6099 1.5115 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 -1.5412 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6137 -0.3180 -2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 -0.3456 -0.6348 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6527 0.0495 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8192 -1.9815 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 -1.8510 1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7416 -0.6579 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9131 0.5097 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -1.8121 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2708 0.0470 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4054 0.9547 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8719 1.1995 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5411 0.6763 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 1.5377 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0988 0.4197 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8977 -0.2293 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -0.0728 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2900 0.6470 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -1.3970 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8347 -2.3197 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 -2.1402 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -2.6031 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2559 2.2391 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 1.9140 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 3.0969 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 2.1670 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0362 2.1966 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2599 2.3903 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 1.3178 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 -0.8631 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 -2.4760 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 -0.4059 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0323 -1.2195 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0819 0.5462 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7800 -0.3036 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2056 0.9963 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1661 -0.5648 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 -1.5968 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8679 -2.2480 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2502 -2.9155 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1994 -2.6838 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 -2.2007 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7736 -0.9944 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9339 0.5202 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 1.5485 -0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 3.6947 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -1.9398 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1509 -2.4468 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8413 -2.2236 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5840 -0.2268 3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 0.0204 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -0.9565 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6638 -0.3173 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5159 1.0589 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6754 2.2719 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4691 1.2290 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8893 0.7888 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2677 -1.0962 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 34 1 0 0 0 0
2 18 1 0 0 0 0
2 67 1 0 0 0 0
3 28 1 0 0 0 0
3 71 1 0 0 0 0
4 32 2 0 0 0 0
5 79 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 74 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 38 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 56 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(3R,5S,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
4.2 InChl
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16?,17-,18+,19+,20?,21?,22+,24?,25-,26+/m0/s1
4.3 InChlKey
BHTRKEVKTKCXOH-FRHTWTASSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)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
