3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102106 0 1 0 0 0 0 0999 V2000
-1.4554 0.6880 0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 -2.3423 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1740 -0.2851 -2.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 0.9290 -0.6373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 2.7712 -1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8583 4.1867 0.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8706 3.8615 -0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5514 0.8226 -2.6826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 -0.7676 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2911 0.6238 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3053 -0.5195 1.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7738 0.6500 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 -0.5465 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 0.2208 1.3614 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6542 0.5149 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 0.6506 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -1.2051 -0.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7212 -1.3953 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 1.3235 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0593 -1.6101 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 -0.0970 -2.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6022 1.5900 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1705 -1.4698 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7926 1.4608 2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2475 -0.6003 1.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0763 -1.7678 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 1.7168 1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5180 -1.4754 2.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1912 2.1269 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 0.0880 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5117 -1.8015 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 -1.0315 3.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6225 1.5038 0.1269 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9288 -2.3745 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 2.9021 -0.3990 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5088 3.8055 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8977 1.6830 -0.5515 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6817 3.0924 -1.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1675 -3.5386 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 -3.2047 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9648 0.9210 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -4.7840 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 -3.1971 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -4.1191 -2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 1.2360 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3603 -0.5148 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 -0.8145 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3163 -2.4149 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 2.2847 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4958 0.7246 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2051 -1.8435 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2466 -2.5469 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3256 0.5130 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3375 2.5283 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4708 1.7600 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 -1.9063 -3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7492 -2.1638 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 1.3220 3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3492 2.3692 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1771 -0.0292 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1196 -2.0404 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5178 -2.7114 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9717 -1.3893 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 2.6652 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 -0.9965 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5605 -1.8265 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0442 -2.4058 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1568 2.1804 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2993 2.6937 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 2.6436 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8339 0.3425 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7895 -0.9989 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6884 0.5024 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 -1.5192 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 -2.6247 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -2.0726 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -1.0451 3.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3897 -0.3734 3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -2.7283 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1382 -0.6916 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 1.6554 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 -1.5902 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0947 -2.7005 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 3.3593 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 4.7328 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 1.7320 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 3.0242 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5301 3.6621 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4647 -2.1933 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9352 1.4246 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 -0.0941 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 4.6402 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 -5.6473 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 -4.9702 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 4.7452 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 -2.5121 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7698 -2.8722 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 -4.1943 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 -3.7309 -3.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 -4.1726 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7465 -5.1367 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 0.3189 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 33 1 0 0 0 0
2 17 1 0 0 0 0
2 79 1 0 0 0 0
3 21 1 0 0 0 0
3 80 1 0 0 0 0
4 33 1 0 0 0 0
4 37 1 0 0 0 0
5 35 1 0 0 0 0
5 88 1 0 0 0 0
6 36 1 0 0 0 0
6 92 1 0 0 0 0
7 38 1 0 0 0 0
7 95 1 0 0 0 0
8 41 1 0 0 0 0
8102 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 45 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 27 2 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 34 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 35 1 0 0 0 0
33 81 1 0 0 0 0
34 39 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 36 1 0 0 0 0
35 84 1 0 0 0 0
36 38 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
37 41 1 0 0 0 0
37 86 1 0 0 0 0
38 87 1 0 0 0 0
39 40 1 0 0 0 0
39 42 2 0 0 0 0
40 43 1 0 0 0 0
40 44 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 93 1 0 0 0 0
42 94 1 0 0 0 0
43 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
44 99 1 0 0 0 0
44100 1 0 0 0 0
44101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5S,6R)-2-[[(3S,5R,10S,12R,13R,17S)-3,12-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H58O8/c1-19(2)20(3)9-10-21(4)36(44-32-31(42)30(41)29(40)25(18-37)43-32)16-13-23-22-11-12-26-33(5,6)27(38)14-15-34(26,7)24(22)17-28(39)35(23,36)8/h13,19,21,25-32,37-42H,3,9-12,14-18H2,1-2,4-8H3/t21-,25-,26+,27+,28-,29-,30-,31+,32+,34-,35-,36+/m1/s1
4.3 InChlKey
JJWUKNVFGMFZJI-YJBHFHSOSA-N
4.4 Canonical SMILES
C[C@H](CCC(=C)C(C)C)[C@]1(CC=C2[C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O
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
