3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-6.1149 -0.5162 -1.8017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 -2.6470 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3906 0.2587 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2397 0.2545 1.1282 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7741 -0.0325 -0.6178 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0418 1.0586 0.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2782 0.1731 -1.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6509 0.9435 0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0065 1.3924 -0.3585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0125 1.6356 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 -0.5701 0.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9452 0.8379 -1.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5431 0.6663 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7944 -1.2022 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5278 1.7175 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2619 -1.0273 -0.8960 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3202 -1.3324 1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 0.9506 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -0.8328 1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4964 0.8703 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 1.5675 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 -0.8687 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 -0.5426 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 1.7612 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 2.6673 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8524 1.4019 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2426 -0.0512 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7177 -2.3380 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.3693 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3853 -0.5656 1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 -3.2610 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 -1.0667 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 2.1227 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 0.3606 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 2.4454 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8333 1.8528 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 -0.9950 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 0.5751 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 1.8976 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 1.3139 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8172 -0.3624 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 -1.7519 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -1.7384 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 2.7302 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 1.0755 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 -1.2142 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -2.4025 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6642 -1.0197 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0793 1.4851 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9613 1.1186 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -1.8335 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -0.7190 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1244 -0.7717 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4465 1.9638 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2273 0.5341 3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 0.5911 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9730 1.0813 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 2.6313 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3723 -1.0354 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -0.7274 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 1.1659 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 2.6171 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1332 2.2013 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 3.4376 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 2.4686 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 3.1028 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2176 1.7667 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 1.9790 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 -3.0178 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 -2.6649 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 -2.5919 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -1.0803 2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4270 -0.8989 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4394 0.5004 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 -3.6922 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6034 -4.0659 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -2.7178 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 28 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 28 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 23 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 26 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
28 31 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aR,5bR,7aR,11aR,11bS,13aS,13bR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
4.2 InChl
InChI=1S/C29H46O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-22,24H,8-17H2,1-7H3/t19-,20-,21-,22-,24-,26+,27-,28+,29+/m0/s1
4.3 InChlKey
KBNLDLGROQKYEQ-PLKJTJNNSA-N
4.4 Canonical SMILES
CC(=O)[C@@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)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
