3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-8.0025 -0.1727 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 0.5325 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4813 -0.7388 -0.1235 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9123 -0.8351 0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7191 0.4086 -0.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6337 0.2790 -0.3082 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5070 1.7460 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5046 -1.8614 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2247 0.3848 0.3980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9814 1.7389 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 -1.2263 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 -2.1244 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 0.6523 1.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7847 1.1580 0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8405 -0.9828 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0333 -2.1991 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9920 1.5063 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 0.6274 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5043 1.3636 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0432 -1.1477 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 2.6344 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0655 0.7594 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9257 0.0060 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1572 0.3193 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 -0.0748 -0.5824 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8114 -1.5729 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5528 0.9087 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7699 -2.5586 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0928 -1.8799 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2997 2.3491 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5629 -0.7034 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -0.8531 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 0.3391 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 0.4069 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 1.7519 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0848 2.6949 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3493 -2.7325 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 -2.1978 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 1.9548 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 2.5721 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 -1.4043 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 -1.6850 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 -2.9996 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -2.1809 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 0.6246 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9892 -0.1524 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 1.5989 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 1.0401 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -2.2875 1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4932 -3.1201 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 1.4977 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7195 2.4946 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 1.6520 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 0.4737 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7274 -0.0478 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9654 2.1252 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8815 1.4997 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4407 -2.1318 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8478 3.0619 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4067 3.2270 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 2.7961 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 0.8383 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1353 0.2541 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3125 0.0544 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7422 -1.7593 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 0.8914 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5046 0.5854 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1406 -3.5872 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 -2.3504 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 -2.5050 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9046 -1.2641 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4052 -2.9244 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2081 -1.7380 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1397 2.4190 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4295 2.7756 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1650 2.9705 -0.3159 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 8 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 9 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 14 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 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 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 21 1 0 0 0 0
14 22 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 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 29 1 0 0 0 0
26 65 1 0 0 0 0
27 30 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
4.3 InChlKey
MKGZDUKUQPPHFM-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
