3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
4.3702 0.1309 0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 -1.6777 -1.3226 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8025 -2.0756 -1.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5886 -0.0172 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2919 1.3503 0.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6847 0.9260 -0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4192 0.0482 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4313 -0.1291 0.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0886 0.2769 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8310 -0.4601 -0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7108 0.8096 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7469 1.2799 -0.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6219 2.1586 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 2.3564 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -1.0149 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 -1.3652 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0571 1.7994 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0451 2.6002 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 -1.4643 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3079 1.4515 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -1.0766 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 2.0704 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 0.3091 -2.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0240 0.1946 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1595 -1.1167 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 0.7444 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 0.0405 -0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3767 -0.9508 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 1.5170 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8346 2.2505 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7692 2.2341 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4203 -2.9020 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4265 -3.3434 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1396 -3.7489 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1288 -0.7935 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5676 -0.5922 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5252 -1.4351 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9619 0.4410 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8771 -1.2451 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3138 0.6310 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2714 -0.2121 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -0.4018 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 0.3203 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 -0.8351 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 0.8116 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 2.8018 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 2.7875 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 3.3213 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 2.0038 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 -0.6858 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 -1.9459 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 -1.9478 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -2.0220 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 2.7178 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0394 1.3847 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 3.1373 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 3.2790 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 -1.2603 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -1.5532 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5177 -1.7719 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0846 1.4253 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2332 2.9488 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 2.4657 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -0.5726 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9460 1.0344 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3220 -0.0046 -2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9587 -0.0399 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8913 0.8479 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8206 -0.9508 0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6528 -1.8852 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1931 1.8302 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 0.3801 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 0.3716 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -0.3520 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 -0.6809 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 -1.9404 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4804 0.8657 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6513 2.3767 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 1.8955 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 3.3014 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 1.8225 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 2.2457 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2276 3.1794 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 1.6693 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 2.4878 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3382 -3.0697 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5691 -2.9324 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3443 -4.4345 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -4.7903 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 -3.4224 2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2243 -2.2422 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2510 1.1208 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6077 1.4396 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3476 -2.7291 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6721 0.7411 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 35 1 0 0 0 0
2 35 2 0 0 0 0
3 39 1 0 0 0 0
3 94 1 0 0 0 0
4 41 1 0 0 0 0
4 95 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 42 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 43 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 44 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 25 1 0 0 0 0
19 32 1 0 0 0 0
19 58 1 0 0 0 0
20 27 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 28 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 25 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
27 28 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
30 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
31 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 86 1 0 0 0 0
33 87 1 0 0 0 0
33 88 1 0 0 0 0
34 89 1 0 0 0 0
34 90 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 91 1 0 0 0 0
38 40 2 0 0 0 0
38 92 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3,4-dihydroxybenzoate
4.2 InChl
InChI=1S/C37H54O4/c1-22(2)24-13-16-34(5)19-20-36(7)25(31(24)34)10-12-29-35(6)17-15-30(33(3,4)28(35)14-18-37(29,36)8)41-32(40)23-9-11-26(38)27(39)21-23/h9,11,21,24-25,28-31,38-39H,1,10,12-20H2,2-8H3/t24-,25+,28-,29+,30-,31+,34+,35-,36+,37+/m0/s1
4.3 InChlKey
RLNHEXTWRDXJRW-CAFGHCHISA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C)C
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
