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
3.3918 -2.4981 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5895 1.7776 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4948 0.3820 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 -0.4167 0.5928 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 0.3222 -0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9905 -1.0098 0.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5235 -1.1018 -0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7352 0.0709 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0879 0.0536 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7961 0.0242 0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9111 1.4596 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.4458 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 -2.0682 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 -1.4155 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -2.4591 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3411 -1.3734 0.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5821 -2.5248 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6650 0.5828 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1776 1.0057 -0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5729 1.0884 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 0.3011 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8495 -1.4718 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 0.8713 0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 2.3096 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 -0.2804 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9328 0.4120 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4684 1.0562 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 0.6249 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3243 0.1692 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3376 0.6915 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2418 1.8378 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7288 0.1332 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 -1.0761 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 -1.0135 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8070 -0.0893 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 0.0694 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0367 1.3750 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 2.4377 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2686 1.7499 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9235 2.2157 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 -2.9996 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 -2.3088 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9191 -1.9382 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -1.5021 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 -3.2642 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 -2.6545 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 -1.4944 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -3.4863 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -2.5185 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2858 -0.1344 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6658 0.5323 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 1.5867 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 1.2375 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 1.1035 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3858 2.0878 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 1.3203 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 0.2031 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4704 -0.3811 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 1.7345 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3195 2.9325 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0351 2.9388 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0219 2.1613 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 -0.0225 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8251 -0.2190 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2208 1.4040 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1565 1.0184 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6543 2.1009 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4294 0.5305 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -1.3676 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5172 -0.6718 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6355 2.7514 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2250 2.0303 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8322 1.6232 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0870 -0.2644 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4167 0.9185 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7747 -0.6778 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 28 2 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
4 69 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 35 1 0 0 0 0
9 14 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 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 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 22 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 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
4.2 InChl
InChI=1S/C28H44N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h13,16,18-23H,8-12,14-15H2,1-7H3,(H,29,31)/t18-,19-,20+,21-,22-,23-,27+,28+/m0/s1
4.3 InChlKey
FPBGDMGTAHIUMI-ULXDPTIJSA-N
4.4 Canonical SMILES
CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)N(C)C
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC(=O)C=C(C)C)C)C)N(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
