3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95 99 0 1 0 0 0 0 0999 V2000
3.3424 -2.9678 -1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -2.4128 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -0.2746 0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7146 1.8904 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7558 1.4373 0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0792 0.7112 -1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8008 0.1620 1.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3183 3.1385 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3370 -0.9703 0.5897 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5884 -0.8511 -0.7599 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7611 -0.5679 0.1394 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5198 -1.5560 -1.7601 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0632 -1.0384 0.7526 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9403 -1.2781 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 -1.1595 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 0.0231 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4523 -0.7329 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7302 -0.9384 -0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8884 -0.8663 1.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3099 -2.3917 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 -0.1539 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -0.0408 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 -1.8950 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 -1.0847 -0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4199 -1.7233 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8989 -0.0780 0.2940 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3221 -0.1897 1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -2.4556 1.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2407 -0.4312 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 -0.1826 2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4015 1.0679 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7112 1.4909 -0.4423 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9844 0.4908 -0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6976 2.8980 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4899 0.2114 -0.5741 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1553 0.8711 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7173 2.3279 0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2031 2.4721 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4119 4.0132 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6624 2.9654 -2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3148 0.0695 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6177 0.2147 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7317 0.5117 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 -1.1790 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5182 -2.2048 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4784 -0.6159 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9005 1.0633 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -0.1266 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 0.0837 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 -1.9459 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 -3.1054 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -2.8061 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6920 -2.3942 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 0.1678 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 0.9890 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 -0.1615 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 -2.9452 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 -1.6702 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6460 -0.9064 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 -2.0243 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 0.9321 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 0.5864 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6209 -1.1390 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1758 -2.7811 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -2.4809 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6670 -3.2171 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0368 -0.7375 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4358 -0.9871 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2488 0.8426 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5386 -0.1276 3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 -0.7554 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 -3.3331 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 1.3862 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3100 1.6053 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 -2.9894 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9595 0.7565 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6235 0.1893 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6914 3.0876 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6200 -0.8782 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2451 0.8338 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5897 1.6526 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0424 2.7151 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9224 3.5304 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 2.0176 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1447 4.0055 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4682 4.9937 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4139 3.9177 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6331 2.9617 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7932 3.8903 -2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7845 2.1283 -2.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2670 0.5789 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0497 4.0588 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6694 0.4272 -3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0780 0.3169 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1880 -1.0157 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 72 1 0 0 0 0
2 24 1 0 0 0 0
2 75 1 0 0 0 0
3 26 1 0 0 0 0
3 33 1 0 0 0 0
4 33 1 0 0 0 0
4 38 1 0 0 0 0
5 32 1 0 0 0 0
5 81 1 0 0 0 0
6 35 1 0 0 0 0
6 41 1 0 0 0 0
7 36 1 0 0 0 0
7 91 1 0 0 0 0
8 37 1 0 0 0 0
8 92 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 28 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 25 2 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 21 2 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
19 29 1 0 0 0 0
19 30 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
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 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
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 76 1 0 0 0 0
33 35 1 0 0 0 0
33 77 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
34 78 1 0 0 0 0
35 36 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 80 1 0 0 0 0
37 38 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
41 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5R,6S)-6-[[(3S,4R,5R,10S,13R,14R,15R,17R)-4,15-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-methoxyoxane-3,4-diol
4.2 InChl
InChI=1S/C33H54O8/c1-17(2)23(34)10-7-18(3)22-15-24(35)27-19-8-9-21-28(37)26(41-31-30(39-6)29(38)25(36)16-40-31)12-14-32(21,4)20(19)11-13-33(22,27)5/h8,11,17-18,21-31,34-38H,7,9-10,12-16H2,1-6H3/t18-,21+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31+,32-,33-/m1/s1
4.3 InChlKey
MPMALDGLKPONSN-HBYXXFHFSA-N
4.4 Canonical SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)C)C)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
