3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108113 0 1 0 0 0 0 0999 V2000
2.5934 0.3614 -0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3029 -2.4378 -1.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0620 0.1434 0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4684 -4.2114 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 1.5956 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3002 2.8405 -0.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 2.5946 -2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 4.3135 -2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5691 4.9955 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8439 1.9186 2.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 -0.9701 0.8282 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4091 -0.0440 0.5632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2462 -1.6521 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6307 -2.4402 -0.6006 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5806 -0.9150 0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6109 -1.9090 0.5015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8045 0.0155 0.0976 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0641 -0.1283 1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 -2.4184 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0885 0.5791 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -1.5772 -1.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4423 -0.4032 0.7690 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5395 0.8650 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 -2.4680 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 -3.9765 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 -2.0714 1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 1.1379 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1499 -0.7098 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1438 -2.2222 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0642 -3.9897 0.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7049 -4.6576 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7661 -0.9235 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7037 -2.3861 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -1.6400 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9986 -2.0209 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 0.3317 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1002 0.5773 0.0047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0757 1.6751 -0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4391 2.0295 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 2.4222 -1.4654 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8509 3.7927 -1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5870 2.5038 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7946 2.2496 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 2.8812 0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1270 3.6892 -0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1564 2.6596 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 -0.8112 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -1.7181 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 -2.3566 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 0.6952 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 -0.3453 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 0.9395 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -3.3188 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -2.7897 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 1.4886 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 -0.1125 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -0.8276 -2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 -0.1033 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1991 0.6417 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6665 1.9290 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 -4.4717 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 -4.2036 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -2.7613 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -2.7027 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -1.6373 2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 0.8073 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 1.7943 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 1.7935 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -1.1748 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3880 -2.5225 -2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -2.8060 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 -4.5242 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 -4.6887 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7349 -5.7026 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4351 -1.7929 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 -1.0409 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 -2.7969 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1152 -2.9562 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 -1.3561 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9919 -2.1217 -0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 -0.6449 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6220 -1.5124 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0538 -2.8424 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 -1.8717 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 -2.8112 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 -2.4201 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9337 1.1377 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3877 0.1998 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9698 -0.0640 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 2.1900 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4626 -5.1707 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 1.8236 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 4.5013 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8417 3.5486 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4868 1.8969 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3100 2.4733 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9416 2.0335 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6394 1.6247 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0574 3.2977 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 3.3948 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9219 3.2253 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5286 3.7664 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 3.1201 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8784 2.0772 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6130 3.6077 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 3.7146 -2.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8726 5.4123 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 1.7822 3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 38 1 0 0 0 0
2 21 1 0 0 0 0
2 83 1 0 0 0 0
3 28 1 0 0 0 0
3 37 1 0 0 0 0
4 30 1 0 0 0 0
4 91 1 0 0 0 0
5 38 1 0 0 0 0
5 44 1 0 0 0 0
6 39 1 0 0 0 0
6102 1 0 0 0 0
7 40 1 0 0 0 0
7103 1 0 0 0 0
8 41 1 0 0 0 0
8106 1 0 0 0 0
9 45 1 0 0 0 0
9107 1 0 0 0 0
10 46 1 0 0 0 0
10108 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
17 50 1 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 31 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 32 1 0 0 0 0
28 35 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 36 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 37 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 39 1 0 0 0 0
37 89 1 0 0 0 0
38 40 1 0 0 0 0
38 90 1 0 0 0 0
39 42 1 0 0 0 0
39 43 1 0 0 0 0
40 41 1 0 0 0 0
40 92 1 0 0 0 0
41 45 1 0 0 0 0
41 93 1 0 0 0 0
42 94 1 0 0 0 0
42 95 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44100 1 0 0 0 0
45101 1 0 0 0 0
46104 1 0 0 0 0
46105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R,6S)-2-[[(3R,5S,6S,8R,9R,10S,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
PSOUXXNNRFNUAY-OHCAAADYSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@H]5[C@]4(CC[C@H](C5(C)C)O)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)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
