3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 90 0 1 0 0 0 0 0999 V2000
-6.4354 -0.6960 1.5897 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0131 -0.7106 2.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9981 0.5249 1.9782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -1.9992 -1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9376 2.7745 -0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2488 -1.9295 0.7308 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -0.3448 -0.7431 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0173 -0.6809 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3106 -1.2151 -0.7253 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2521 -0.0958 -1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6484 0.7774 0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6548 1.9260 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3078 -2.0359 0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4067 0.1340 1.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3965 1.2648 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 1.3058 -1.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8024 -2.2204 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4922 -0.6667 -1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -2.8391 -1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4973 0.4197 -2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 2.7258 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 0.2131 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -1.9664 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8170 0.5224 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9810 2.9630 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0393 1.9202 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2448 1.3531 1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8548 -3.3126 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3049 -1.5616 2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 -3.3582 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -2.3531 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 -0.9986 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2190 0.4148 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5135 0.4707 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3747 1.1816 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9832 1.3257 -1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8182 2.0193 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1330 2.0920 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5952 2.6554 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8698 -1.8070 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 0.5233 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1765 0.1050 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8435 -2.5773 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 0.6061 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7216 1.7308 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 2.0345 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5038 2.1298 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -2.9861 -1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.7285 -2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1946 -1.1900 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9731 -1.4173 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 -3.9021 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 -2.7511 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3893 -0.0475 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 1.0445 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3149 3.1499 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7370 3.5916 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 -0.3371 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 1.0537 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 0.6543 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -1.2108 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3386 -0.3990 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7133 0.1875 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5430 2.5121 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7092 3.7076 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1864 3.5126 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3852 2.5590 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4709 1.1147 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8958 2.1740 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2206 -0.1612 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3255 -4.1199 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8270 -3.5534 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 -2.2808 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -1.5013 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 -0.5731 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -3.2421 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 -4.3506 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7677 0.1945 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3522 -2.3143 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8684 1.0857 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4555 1.3900 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4878 2.7476 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4626 3.3234 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9564 2.9946 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9791 1.6422 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
2 14 1 0 0 0 0
2 70 1 0 0 0 0
3 27 1 0 0 0 0
3 78 1 0 0 0 0
4 31 2 0 0 0 0
5 37 1 0 0 0 0
5 39 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
6 79 1 0 0 0 0
7 32 2 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 61 1 0 0 0 0
24 27 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 80 1 0 0 0 0
36 38 2 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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]-N-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide
4.2 InChl
InChI=1S/C32H46N2O4S/c1-18(5-12-29(37)34-30-33-26-11-7-21(38-4)16-27(26)39-30)23-9-10-24-22-8-6-19-15-20(35)13-14-31(19,2)25(22)17-28(36)32(23,24)3/h7,11,16,18-20,22-25,28,35-36H,5-6,8-10,12-15,17H2,1-4H3,(H,33,34,37)/t18-,19-,20-,22+,23-,24+,25+,28+,31+,32-/m1/s1
4.3 InChlKey
GBPVSKNMRMZXGD-UJFPLWCJSA-N
4.4 Canonical SMILES
C[C@H](CCC(=O)NC1=NC2=C(S1)C=C(C=C2)OC)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)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
