3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104110 0 1 0 0 0 0 0999 V2000
-5.1818 -1.5066 0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 -0.5251 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 -3.5039 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8245 -1.7561 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 1.9598 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2946 2.4838 -0.0059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2236 3.1541 -0.1928 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5625 3.7820 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0256 4.1893 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 4.2329 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3074 1.3493 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.9464 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 2.6180 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7313 3.5485 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 1.7796 0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3731 0.9719 -1.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9026 1.3559 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 3.0526 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2705 1.3090 -0.1450 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4889 1.1757 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0211 3.8850 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9713 4.9781 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 0.6235 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7516 0.7710 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1606 2.8027 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 -0.5423 -1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 3.2841 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 -0.7354 -0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6278 0.6247 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2893 2.0100 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9752 -1.0229 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 1.7801 -2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6966 1.5415 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 0.9171 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1450 -2.8498 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0637 -1.6596 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 -3.4484 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 -2.7922 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 -4.5821 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5270 -2.8521 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6945 -3.7704 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5043 -2.8320 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 -5.1444 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 -3.4144 2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3936 -4.8347 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2034 -3.8964 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8254 -4.5605 2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1481 -4.8977 -2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5052 2.7482 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 3.9993 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2603 5.1990 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 3.6354 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 5.2535 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1717 0.5326 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0736 0.9270 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 1.3199 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 0.0024 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 2.8227 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9563 4.4749 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 2.8741 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 3.8593 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 0.7743 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5799 0.9966 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 0.1872 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 1.6811 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 4.7975 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0112 4.1727 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3188 3.2716 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 4.6936 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4198 5.7834 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 5.4276 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9863 -0.2686 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5723 2.9733 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7297 3.4318 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 -0.7760 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0110 -1.1393 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 4.2519 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7961 -1.0664 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6960 0.8762 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3266 0.4278 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1156 1.1369 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7823 2.8556 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3640 2.2256 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4691 -0.5435 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 -2.0883 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 1.4828 -3.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 1.6218 -3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 2.8587 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4316 1.4463 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7220 1.1616 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7373 2.6080 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3222 0.3922 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7028 0.5036 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5518 1.9654 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 -5.0431 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9916 -1.9670 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6688 -3.7306 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7473 -2.0723 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8301 -6.0362 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 -2.9615 3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1293 -5.6141 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 -3.9473 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9759 -4.9984 2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9136 -5.7267 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 35 1 0 0 0 0
2 29 1 0 0 0 0
2 36 1 0 0 0 0
3 35 2 0 0 0 0
4 36 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 49 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 50 1 0 0 0 0
9 51 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 15 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 23 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
13 17 1 0 0 0 0
13 27 2 0 0 0 0
14 18 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 62 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
20 65 1 0 0 0 0
21 66 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
22 69 1 0 0 0 0
22 70 1 0 0 0 0
22 71 1 0 0 0 0
23 72 1 0 0 0 0
24 28 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 27 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
26 31 1 0 0 0 0
26 75 1 0 0 0 0
26 76 1 0 0 0 0
27 77 1 0 0 0 0
28 31 1 0 0 0 0
28 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
30 83 1 0 0 0 0
31 84 1 0 0 0 0
31 85 1 0 0 0 0
32 86 1 0 0 0 0
32 87 1 0 0 0 0
32 88 1 0 0 0 0
33 89 1 0 0 0 0
33 90 1 0 0 0 0
33 91 1 0 0 0 0
34 92 1 0 0 0 0
34 93 1 0 0 0 0
34 94 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 41 2 0 0 0 0
38 42 1 0 0 0 0
39 43 1 0 0 0 0
39 95 1 0 0 0 0
40 44 2 0 0 0 0
40 96 1 0 0 0 0
41 45 1 0 0 0 0
41 97 1 0 0 0 0
42 46 2 0 0 0 0
42 98 1 0 0 0 0
43 47 2 0 0 0 0
43 99 1 0 0 0 0
44 47 1 0 0 0 0
44100 1 0 0 0 0
45 48 2 0 0 0 0
45101 1 0 0 0 0
46 48 1 0 0 0 0
46102 1 0 0 0 0
47103 1 0 0 0 0
48104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicen-2-yl]methyl benzoate
4.2 InChl
InChI=1S/C44H56O4/c1-39(2)34-19-18-33-32(42(34,5)22-21-36(39)48-38(46)31-16-12-9-13-17-31)20-23-44(7)35-28-40(3,24-25-41(35,4)26-27-43(33,44)6)29-47-37(45)30-14-10-8-11-15-30/h8-18,20,34-36H,19,21-29H2,1-7H3/t34-,35+,36+,40+,41+,42+,43+,44-/m0/s1
4.3 InChlKey
RTSZUVCSDUONDF-GJSTXJOSSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)C)OC(=O)C7=CC=CC=C7)C
4.5 lsomeric SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)[C@]3(CC2)C)C)(C)COC(=O)C7=CC=CC=C7
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
