3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
6.1450 0.5762 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 2.3981 1.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 -1.0019 0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5736 0.0255 -0.3317 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9907 0.2181 0.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3466 -1.2998 -0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7448 -1.1300 0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5458 -2.3050 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0084 1.1448 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9349 0.0158 -0.9087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3884 0.0335 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -2.0588 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 -0.9549 0.1118 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5406 -2.2742 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 1.3375 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1028 -0.6553 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 0.6426 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9973 -2.3544 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -0.3917 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2154 -0.9712 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3270 1.1785 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 -1.9900 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 1.4275 -0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 -1.8400 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 2.6310 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7304 0.4914 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1218 -0.3719 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 1.4469 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 -1.7592 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -1.6702 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 2.8837 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9260 3.4475 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7625 1.5816 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2358 1.5484 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 -0.3785 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 0.5694 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -2.9194 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 -2.9350 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9615 0.9936 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5053 -3.0199 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -1.6333 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3830 -0.5503 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -1.9909 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -3.2848 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9422 1.9813 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 1.8747 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 -0.4289 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9032 -1.3897 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0221 0.4216 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9495 1.3343 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -3.0371 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0803 -2.8168 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 0.4017 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -1.1517 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 0.0314 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 2.1154 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 -2.8843 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 -2.3376 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -1.3214 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2696 1.8410 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 2.1224 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -2.1077 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -1.2315 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 -2.7687 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 2.9898 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 0.8324 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0437 0.0236 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1460 -1.4504 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3157 0.0367 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 1.2334 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4420 2.4714 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 -1.4056 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5528 -2.8343 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 -1.6389 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 -2.6673 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 -1.1031 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 -1.8050 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7201 2.4576 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 2.5319 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 3.9643 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 3.2629 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9494 3.2306 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7255 4.5190 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6522 0.5936 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4184 1.6997 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7258 2.3533 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 33 1 0 0 0 0
2 33 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 36 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 27 1 0 0 0 0
11 21 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 26 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 31 1 0 0 0 0
25 32 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3aR,5aR,5bS,7aR,9S,11aS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
4.2 InChl
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1
4.3 InChlKey
PLBUOEGUHNLVRB-LDYPLXNNSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC=C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(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
