3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108112 0 1 0 0 0 0 0999 V2000
-3.6778 0.1141 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -2.9535 0.5978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 -4.5853 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 -1.5682 1.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2236 2.4034 0.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0694 0.6855 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 2.7734 -1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0939 3.3575 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0151 5.3404 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 4.1867 0.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 -0.5731 0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1724 -0.2065 1.5101 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0696 -2.1510 0.3685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2988 -2.7535 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5176 -0.8593 1.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6274 -2.0548 0.0446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3293 0.0048 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -2.8109 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5660 -0.2211 2.0172 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4183 -2.3817 1.0361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6277 1.2674 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 -0.5045 -0.0137 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9707 -2.6721 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 1.2153 2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -4.2865 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 0.0384 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 -0.6186 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0884 -2.6130 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -4.2198 -0.7759 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7889 -4.8391 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 -0.2153 1.4550 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4329 -1.9663 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 -2.4915 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0686 0.4515 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9315 0.5009 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9288 1.3765 -0.0948 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4928 0.8488 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4300 1.6623 -0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5202 1.4352 -1.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7188 3.0554 -0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3706 3.6867 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8429 4.1133 0.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9104 1.4245 -2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 4.6578 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9990 2.1716 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1615 0.7742 -3.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 -2.4639 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -0.5332 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6848 -2.2822 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2679 1.0968 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5675 -0.2355 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 -3.9036 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 -2.5838 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -0.7643 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -2.7868 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9442 1.8932 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 1.7333 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3808 -0.2164 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6528 2.0194 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 1.4095 3.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 -4.5241 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9027 -4.8666 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3227 -0.3780 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 1.1236 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3659 -0.0972 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -1.6668 3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0882 -0.0089 3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 -0.4669 3.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -1.6576 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6283 -3.3721 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -2.7360 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8091 -4.6999 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7581 -5.9261 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0637 -4.6785 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5166 -0.8912 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7351 -2.1336 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4099 -2.3432 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3735 -1.4471 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 -2.9441 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0417 -2.9715 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 -3.9193 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 -0.2512 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4438 1.3472 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9840 0.2963 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 0.1204 3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7821 1.5844 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5850 1.3582 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 -5.5562 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3557 -1.5635 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8907 1.6019 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1387 -0.0360 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8483 1.5511 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8351 0.8616 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 3.0794 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 3.6244 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 4.2743 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 0.8588 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 4.7046 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 5.6625 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0369 3.1194 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2380 3.3582 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 5.2191 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9445 2.1525 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7192 3.2213 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1852 1.7313 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3817 0.2352 -4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1536 0.7645 -3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5971 4.8143 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 36 1 0 0 0 0
2 20 1 0 0 0 0
2 81 1 0 0 0 0
3 29 1 0 0 0 0
3 88 1 0 0 0 0
4 31 1 0 0 0 0
4 89 1 0 0 0 0
5 36 1 0 0 0 0
5 41 1 0 0 0 0
6 38 1 0 0 0 0
6 97 1 0 0 0 0
7 39 1 0 0 0 0
7100 1 0 0 0 0
8 40 1 0 0 0 0
8101 1 0 0 0 0
9 42 1 0 0 0 0
9102 1 0 0 0 0
10 44 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 17 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 18 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 28 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 22 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 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
23 29 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 30 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 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 30 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 37 1 0 0 0 0
34 82 1 0 0 0 0
34 83 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 38 1 0 0 0 0
36 87 1 0 0 0 0
37 39 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 40 1 0 0 0 0
38 92 1 0 0 0 0
39 43 1 0 0 0 0
39 93 1 0 0 0 0
40 42 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
41 95 1 0 0 0 0
42 96 1 0 0 0 0
43 45 1 0 0 0 0
43 46 2 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45103 1 0 0 0 0
45104 1 0 0 0 0
45105 1 0 0 0 0
46106 1 0 0 0 0
46107 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-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/c1-18(2)20(38)10-14-36(8,44)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(40)32(3,4)30(33)22(16-35(24,34)7)45-31-29(43)28(42)27(41)23(17-37)46-31/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1
4.3 InChlKey
BUJOYILVGMNDOV-GDACVNBHSA-N
4.4 Canonical SMILES
CC(=C)[C@@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)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
