3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
4.2590 -1.3582 1.6616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7832 -2.6923 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3302 5.4922 0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -0.5577 0.5576 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3688 -1.5974 1.3322 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1311 -1.2469 1.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5663 -1.3386 0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5599 -0.2432 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -2.9379 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 0.0811 -0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1389 -2.7797 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7068 -0.9974 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 -2.2352 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 0.7378 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7742 -1.6879 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -3.3532 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3742 -2.7907 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3275 1.5277 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4635 -0.7878 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4508 -1.4050 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9718 -1.4635 -1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -3.3121 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 -2.8206 -1.1715 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2787 2.5753 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 1.7879 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1970 -0.3375 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 3.8937 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 3.1061 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 4.1591 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0904 0.2109 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7080 6.5929 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 5.7783 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 -1.6405 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 -0.3035 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 -1.1137 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1194 0.5598 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 -3.1927 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -3.7567 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -0.0119 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -3.5182 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -2.9749 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 -1.6782 2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 -2.6567 3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 1.2482 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 0.5435 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0591 1.4403 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -3.9616 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -4.0240 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8002 -1.9545 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 -2.1398 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -0.4140 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 -0.6610 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -1.2670 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 -4.1543 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 -3.5586 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9977 2.3898 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 1.0097 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 4.6771 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 3.2608 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0862 -3.5698 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0250 0.5606 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3365 -0.5467 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 1.0567 -2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 6.5539 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 6.5933 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 7.5624 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 5.3529 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4674 6.8561 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9928 5.3954 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 49 1 0 0 0 0
2 23 1 0 0 0 0
2 60 1 0 0 0 0
3 29 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 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 12 1 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 2 0 0 0 0
13 16 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
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 26 3 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
25 28 2 0 0 0 0
25 57 1 0 0 0 0
26 30 1 0 0 0 0
27 29 2 0 0 0 0
27 58 1 0 0 0 0
28 29 1 0 0 0 0
28 59 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,11R,13S,14R,17S)-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,22,24-26,31-32H,8,11-14,16,18H2,1-4H3/t22-,24-,25+,26+,28-,29-/m0/s1
4.3 InChlKey
AYNSZTKDERUHKJ-CQHKTHSUSA-N
4.4 Canonical SMILES
CC#C[C@@]1(CC[C@H]2[C@@]1(C[C@@H](C3=C4CC[C@@H](C=C4CC[C@@H]23)O)C5=CC=C(C=C5)N(C)C)C)O
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
