3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-8.1379 -0.2969 -1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 0.6886 0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5208 -0.5562 -0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8946 -0.8054 0.1921 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8013 0.4384 -0.0681 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5173 0.6029 -0.6534 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6778 1.9126 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2586 0.2649 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5429 -1.6467 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 1.7612 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 -0.9037 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 -2.0659 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 0.6235 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8301 -1.0863 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6579 1.4849 -0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9331 -2.2905 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 1.4241 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2761 0.3070 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 1.1826 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0673 -1.2505 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 2.9236 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 0.9405 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0277 -0.1254 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 0.5454 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2966 0.0006 -0.2883 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4313 0.9613 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5032 -1.4319 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8004 0.5365 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -1.7001 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6364 -2.4392 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -0.3891 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -0.9593 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 0.5057 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 0.8471 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 2.0629 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 2.8261 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -2.4386 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -2.1140 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 1.8361 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6900 2.6199 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -1.2256 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5688 -1.1646 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -2.9450 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6396 -1.9850 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1524 -0.1621 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4715 0.4350 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 1.5741 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6930 1.5156 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8308 -2.5144 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 -3.1830 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9393 1.5657 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8882 2.3706 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 1.3044 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5646 -0.3968 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 0.0502 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9310 1.1671 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1858 1.9888 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4324 -2.2210 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 2.9679 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 3.4395 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 3.5079 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 0.8708 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 0.6336 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -0.0030 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4765 1.0618 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2147 1.9643 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1246 -0.4085 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5477 1.2955 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7908 0.4221 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7460 -2.7569 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 -1.4397 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3555 -1.1242 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6021 -2.2654 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 -3.4625 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 23 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 2 0 0 0 0
22 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 67 1 0 0 0 0
28 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
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18,20-21,24-27H,2,7,10-17H2,1,3-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
BLMXNQVGERRIAW-LPJPOILFSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=C)C
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
