3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
5.4938 -4.0606 0.8647 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 1.7294 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8301 -2.8057 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 3.3210 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 0.1071 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -1.9679 1.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 -3.5044 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5531 -1.0055 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8561 -0.0234 0.0424 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8693 0.9751 -0.5812 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3919 0.4773 -0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1443 1.9523 0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3634 0.4603 -0.4986 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7167 -0.0124 0.9444 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6500 2.3869 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 2.8782 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 -0.4258 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 2.2336 -0.2529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2107 0.3536 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6766 -0.9942 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 1.4952 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5486 -0.7309 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 2.1692 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3309 1.5933 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 -0.6432 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9173 -1.4036 -1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2981 -1.7341 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 2.3722 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5380 1.7257 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6863 1.0842 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2262 0.0297 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0036 -2.1414 -0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0271 -3.2687 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -2.6226 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 -0.9463 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 1.0587 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 -0.1700 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7207 0.8661 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 2.4130 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3049 3.1121 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 2.9889 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1169 3.8890 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5690 -1.1794 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2164 0.4227 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 3.3139 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -0.6183 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 0.4156 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9258 -1.2267 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -1.9489 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 2.1614 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 1.1097 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7957 -1.5038 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 -0.3883 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 3.1430 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 2.1629 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 1.4015 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0248 2.0203 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 1.2518 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 2.4002 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 -1.0694 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8975 0.1058 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7007 -0.7720 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8924 -2.3320 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 0.9936 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 2.5069 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3951 0.6202 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2327 1.8522 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 -1.0043 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7320 -1.7849 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6213 -4.0544 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9423 -2.8941 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3474 -4.9513 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 -2.2857 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 72 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 27 2 0 0 0 0
4 28 2 0 0 0 0
5 31 2 0 0 0 0
6 34 1 0 0 0 0
6 73 1 0 0 0 0
7 34 2 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 68 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 24 1 0 0 0 0
14 20 1 0 0 0 0
14 25 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[4-[[(5R,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
4.2 InChl
InChI=1S/C26H39NO6S/c1-25-11-9-16(28)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)33-23(30)8-7-22(29)27-20(14-34)24(31)32/h15,17-21,34H,3-14H2,1-2H3,(H,27,29)(H,31,32)/t15-,17-,18-,19+,20+,21+,25+,26+/m1/s1
4.3 InChlKey
HZWGULSLCDETLM-VNBYAHJNSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)CCC(=O)N[C@@H](CS)C(=O)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
