3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-6.2735 1.5226 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4363 -2.4089 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 -1.4542 -1.7588 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7697 -0.8031 0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7496 -0.9124 -0.0377 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4534 0.4891 -0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5339 0.4744 0.0520 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0309 0.6525 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9002 0.3056 0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7269 -0.6773 -0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7526 -0.8447 0.2017 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6285 -2.0331 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 1.7910 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5479 -2.0505 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 1.6197 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 -1.9041 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 -2.1921 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3077 -0.6532 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8873 1.4874 0.8869 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5266 1.8188 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7368 -0.8302 2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7331 -1.3145 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -0.7275 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2147 0.7873 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 1.0238 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 0.7476 -0.7459 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8215 1.5429 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2068 -0.6565 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7735 -1.6701 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9532 -1.1113 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0656 2.3536 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1897 3.5687 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 2.0588 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3749 0.3503 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 0.8170 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6559 0.0525 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4316 -0.7974 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 -2.9507 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 -2.1915 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1856 2.4681 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 2.3394 -0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 -3.0186 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5383 -1.8833 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 2.5782 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 1.4798 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2860 -1.8713 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6083 -2.8207 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -2.8498 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0396 -2.7440 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 2.1238 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 2.7386 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 2.0652 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0345 -0.1988 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -0.5432 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -1.8449 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -0.6602 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 -2.3471 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -1.2610 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9520 -1.1501 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 -1.1673 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4124 0.9717 2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1162 1.1400 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 0.1505 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 1.6385 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3139 1.6028 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7463 0.6202 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 2.5067 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 1.0042 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 0.0735 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8675 -1.6971 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4422 -2.6886 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3882 -1.4047 -2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0470 -1.0668 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6565 -0.4903 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 -2.1476 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6163 2.3675 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 3.3616 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 3.9717 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 4.3745 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0418 2.7117 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6715 1.2493 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0759 -2.9466 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 76 1 0 0 0 0
2 3 1 0 0 0 0
2 82 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 21 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 34 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 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 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 26 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 24 1 0 0 0 0
19 31 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 24 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
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 27 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
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 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,13aS,13bS)-3a-[(Z)-hydroxyiminomethyl]-5a,5b,8,8,11a-pentamethyl-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-ol
4.2 InChl
InChI=1S/C30H49NO2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32-33H,1,8-17H2,2-7H3/b31-18-/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
GCYZHONUJBNDJH-CPTCXADQSA-N
4.4 Canonical 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)O)C)/C=N\O
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
