3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
6.9895 0.5673 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5345 1.8645 1.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7045 0.3206 2.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 0.1617 -0.3407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7602 0.2551 -0.1619 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1507 0.2689 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -1.2199 -0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5275 -0.9693 0.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9479 -1.1008 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3946 1.4115 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 -0.0121 -0.5957 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4006 1.5519 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 -2.1950 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 -2.2921 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 1.3620 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 -0.9522 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 -0.2640 -0.2385 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8199 -2.3396 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8563 1.6230 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6601 0.4128 0.3386 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2594 -1.8034 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 -0.8538 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4735 -0.1715 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 0.3415 -1.1615 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1960 -1.1762 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8104 -2.0901 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6502 -0.0230 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 1.8550 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 0.3836 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8235 1.3217 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4691 -0.0481 1.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1770 1.3967 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5624 0.5623 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6414 2.0618 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4323 -0.2106 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2829 -0.5948 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1621 1.1955 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 -1.6655 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -0.8479 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 2.2722 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5949 1.6623 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 2.4331 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 1.6121 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 -3.1897 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 -1.8823 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -3.1097 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7694 -2.5593 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 1.7099 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3799 2.1220 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3316 0.1451 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 -3.1106 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5258 -2.8178 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 1.7048 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 2.5492 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6697 0.4217 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7309 -2.2437 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -2.0977 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -0.0409 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -1.7492 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -0.6223 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 -1.1376 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -0.0890 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 0.6003 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0962 -0.0741 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2545 -1.2068 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7585 -2.1283 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7309 -0.3836 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6765 -2.0446 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8853 -2.0219 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 -3.0788 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3394 0.4420 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7984 -1.1043 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9164 2.3159 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2070 2.1329 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 2.3250 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9252 1.4652 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3642 -0.0744 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5159 -1.1437 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5994 0.3930 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8414 1.9986 0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0972 1.8724 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5861 -0.0077 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7230 2.4960 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7522 2.4723 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5132 2.3962 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3807 -1.2932 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2157 0.2207 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 30 1 0 0 0 0
2 30 2 0 0 0 0
3 31 1 0 0 0 0
3 82 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 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
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 29 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 31 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
4.2 InChl
InChI=1S/C32H52O3/c1-20(2)24(34)10-9-21(3)23-13-15-30(8)26-12-11-25-28(5,6)27(35-22(4)33)14-16-31(25)19-32(26,31)18-17-29(23,30)7/h21,23-27,34H,1,9-19H2,2-8H3/t21-,23-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1
4.3 InChlKey
ZTMXADDWRQIMFF-VUBBJTIRSA-N
4.4 Canonical SMILES
C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)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
