3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.2845 2.2935 0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5982 0.2185 2.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4721 0.1599 1.0566 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2683 -0.5896 -0.3429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9482 0.6653 0.2434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2018 -0.5335 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7019 -0.5267 -0.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1821 -0.3561 0.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4231 0.7280 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 -1.8233 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2814 0.8974 0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4508 -1.8485 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 1.7961 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.1569 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -1.5759 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 1.9692 -0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8039 0.9900 -0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3431 -0.6574 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0289 1.8242 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2612 -1.2126 -0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7834 -0.8765 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0410 -1.4712 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5973 -0.0690 0.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9882 -2.6994 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 -0.8440 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6232 -0.3776 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 -0.0300 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0688 -0.2304 1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 0.4421 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3055 0.4501 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2982 0.7375 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9254 0.7375 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6987 0.6555 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 0.6020 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2307 -0.4987 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2078 -0.5308 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -1.8281 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5393 -2.7639 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1072 1.1346 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -2.0880 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8963 -2.6843 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 2.6519 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 2.1604 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 1.3736 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9830 1.5814 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 -1.4673 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -2.5917 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 2.9623 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7846 1.9436 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0136 0.8613 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 0.1283 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -1.6171 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -0.5444 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 2.7015 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2703 -1.0496 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 -1.9421 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7692 -0.6680 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 -0.3184 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2673 -1.7507 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5559 -2.2110 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6451 -0.0314 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 -2.9046 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -3.0939 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -3.2892 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 -1.0164 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2413 2.3058 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6491 0.1980 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1067 -0.5142 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -0.2560 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 0.2032 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 -1.3057 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1408 1.5331 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4527 0.0657 2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0891 0.3315 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4247 1.8285 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2746 1.7600 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9368 0.6602 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5910 0.0497 -2.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8573 0.1758 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6785 1.7409 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5695 0.4089 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 66 1 0 0 0 0
2 23 1 0 0 0 0
2 67 1 0 0 0 0
2 68 1 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
3 33 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
9 19 2 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 25 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 23 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 2 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 69 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 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
(3R,4S,5R,9R,10R,13R,14R,17R)-3-amino-17-[(E,2R)-4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
4.2 InChl
InChI=1S/C30H48N2O/c1-19(6-7-21-14-17-32(5)18-20(21)2)23-10-11-24-22-8-9-26-28(33)27(31)13-16-30(26,4)25(22)12-15-29(23,24)3/h6-8,19,23-28,33H,9-18,31H2,1-5H3/b7-6+/t19-,23-,24+,25+,26+,27-,28+,29-,30-/m1/s1
4.3 InChlKey
ZNDZLOQWUMYHMQ-DBXYCEKVSA-N
4.4 Canonical SMILES
CC1=C(CCN(C1)C)/C=C/[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H]([C@H]5O)N)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
