3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 77 0 1 0 0 0 0 0999 V2000
-7.0016 -2.8748 -0.1906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 0.7860 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0666 -0.7393 1.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7237 -2.3364 -0.8466 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6083 -2.9966 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 1.6855 -0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7856 0.1207 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2917 0.3663 -0.4783 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7871 -0.8146 0.3884 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0346 1.0764 0.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8822 0.1003 0.4215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5926 0.8311 0.9714 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6040 -1.7492 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7840 -1.5252 -0.5807 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4010 -1.0122 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1563 -0.2337 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 2.1651 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0685 -1.4658 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2367 2.0139 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4658 -0.3319 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 2.9356 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4237 -0.1993 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 1.3760 2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 0.4385 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 2.2766 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0932 -0.8478 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 1.4705 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1569 -0.2970 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 1.0272 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4725 0.0534 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8427 -0.6934 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3195 1.0373 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1368 -0.0608 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7382 0.5504 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 -2.1331 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0877 1.1241 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3442 1.5787 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5844 -0.3893 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 -2.3053 -0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 -2.5081 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6714 -0.6016 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 -1.7522 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 -0.5354 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4544 0.5003 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3646 2.8658 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 1.7239 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7640 -1.4059 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4651 -2.3666 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 0.4134 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 0.1428 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 -1.1703 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 3.4929 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 3.6859 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -0.7756 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 -0.9243 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8841 0.5653 3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.9892 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 2.0040 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 -0.3821 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 0.9263 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 3.1156 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4817 -3.3226 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1002 0.1922 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 0.8560 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8362 2.0517 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7499 -0.6929 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3118 2.0450 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7087 1.0297 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9775 -0.7543 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4397 0.7424 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4083 1.3535 -1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7389 -0.2242 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6762 -3.2623 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 62 1 0 0 0 0
2 6 1 0 0 0 0
2 29 1 0 0 0 0
3 30 2 0 0 0 0
4 35 1 0 0 0 0
4 73 1 0 0 0 0
5 35 2 0 0 0 0
6 27 2 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 28 3 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
31 66 1 0 0 0 0
32 34 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-[2-[(E)-[(8R,9S,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidine-2-carboxylic acid
4.2 InChl
InChI=1S/C28H38N2O5/c1-4-28(34)14-11-22-20-8-7-18-16-19(9-12-26(18,2)21(20)10-13-27(22,28)3)29-35-17-24(31)30-15-5-6-23(30)25(32)33/h1,16,20-23,34H,5-15,17H2,2-3H3,(H,32,33)/b29-19+/t20-,21+,22-,23-,26+,27+,28-/m1/s1
4.3 InChlKey
TZFHCLYNRGASPW-CVLGBWNHSA-N
4.4 Canonical SMILES
C[C@]12CC/C(=N\OCC(=O)N3CCC[C@@H]3C(=O)O)/C=C1CC[C@@H]4[C@@H]2CC[C@]5([C@@H]4CC[C@@]5(C#C)O)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
