3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
-7.2557 -2.7056 -0.5038 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 -3.0196 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7807 2.0684 1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6687 1.3249 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3239 1.0028 -0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7787 1.3746 1.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4507 1.5779 -0.9265 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 -1.6654 0.7394 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7775 -0.2962 2.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9226 -4.1236 0.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5434 -2.8444 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0871 -2.3147 -1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 0.5076 0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1022 1.0727 -0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8776 -0.8263 -0.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9698 -0.0292 -0.4613 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2438 -1.3418 0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4297 0.4199 -1.0845 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2427 -0.1559 0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8790 1.7268 -0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7599 -1.8886 -0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4684 1.5679 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 -1.3643 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 2.3980 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8063 1.0310 1.2336 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6568 -0.7612 0.5357 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0172 -2.3272 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 2.8360 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3591 2.2021 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 0.2315 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 -0.6901 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 1.4116 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4930 -2.1935 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1009 -2.0121 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 0.5906 -2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3105 1.0011 -0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9332 -0.2719 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2207 -0.7605 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6389 -0.0243 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 2.8051 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7337 3.3206 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0222 -0.6071 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 0.6327 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8923 0.3522 -0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8918 -0.3324 0.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6048 0.6744 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9886 0.4256 1.8115 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1451 -0.5654 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7129 -0.2432 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1899 0.2154 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 1.4512 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4484 -2.2597 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 2.3940 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 2.0444 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7510 -1.2880 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -2.1485 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 3.2133 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 2.3203 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7277 0.7690 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 -3.3641 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 -2.0435 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 3.7325 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 3.1541 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -0.6247 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 0.0499 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 1.0878 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 -1.5820 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 -1.0022 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9182 0.5330 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8799 1.9343 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4769 2.0906 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7283 -2.9495 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1216 -2.4130 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 -2.7000 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -2.6231 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0903 -1.3016 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -0.0853 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 1.6050 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3016 0.3604 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 0.7856 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1279 -0.1500 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 -1.1004 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 -1.1652 2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1341 -1.3613 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4800 0.2535 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -2.7183 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5784 3.2754 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5577 2.0591 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 3.5822 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8026 3.5597 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1987 4.2536 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 3.0177 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4681 2.8168 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6925 -0.0469 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0641 -1.6619 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3670 -0.5165 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1356 -0.3360 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7041 -0.1945 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8909 -0.3814 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1171 -0.2587 2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6886 1.2875 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4812 1.3884 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4459 2.2158 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8201 0.2299 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2361 -4.0809 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
1 12 2 0 0 0 0
2 21 1 0 0 0 0
2 86 1 0 0 0 0
3 25 1 0 0 0 0
3 93 1 0 0 0 0
4 36 1 0 0 0 0
4 43 1 0 0 0 0
5 39 2 0 0 0 0
6 43 1 0 0 0 0
6 46 1 0 0 0 0
7 44 1 0 0 0 0
7103 1 0 0 0 0
8 45 1 0 0 0 0
9 47 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
14 32 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 18 1 0 0 0 0
16 23 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
18 35 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 50 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 28 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 33 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
27 33 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 36 1 0 0 0 0
29 40 1 0 0 0 0
29 41 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 37 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 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 81 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
38 85 1 0 0 0 0
39 42 1 0 0 0 0
40 87 1 0 0 0 0
40 88 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
41 92 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 44 1 0 0 0 0
43 97 1 0 0 0 0
44 45 1 0 0 0 0
44 98 1 0 0 0 0
45 47 1 0 0 0 0
45 99 1 0 0 0 0
46 47 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
47102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5S)-2-[[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,31+,32+,33+,34-,35-/m1/s1
4.3 InChlKey
JSYXOTDTFUFIKN-AVMVVDOCSA-N
4.4 Canonical SMILES
CC(=O)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)OS(=O)(=O)O)O)C)C)O)C)O)C)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
