3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 94 0 1 0 0 0 0 0999 V2000
1.2476 -2.5900 1.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1881 -1.1496 -2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2561 -0.6611 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 -0.6117 1.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -0.3393 -2.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2865 1.1930 0.8446 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0612 -1.9057 1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 3.7903 -1.4666 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 -0.9767 -0.4033 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3429 -1.9349 -0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0360 -1.9993 -0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6592 -0.1103 0.9747 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0548 0.5979 1.1437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0885 0.0514 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -1.1111 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0635 -3.0299 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 -3.1976 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 0.8249 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3772 -1.5100 -0.9288 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6599 0.9712 -0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1736 -0.2061 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 -0.3781 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5415 -1.1871 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 -0.2788 -0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0930 1.5218 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 1.8683 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6492 -0.2100 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4638 0.1388 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0269 0.5624 0.6323 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3969 -2.6593 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 0.2135 -0.5935 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6483 1.6333 -0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3058 1.3844 1.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0704 0.0940 0.9069 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5149 2.6467 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1954 2.5200 1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3417 -0.7456 2.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 2.8084 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 3.9719 -2.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 -2.3493 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5129 -0.6795 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -0.4503 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 0.8278 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -3.9785 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3740 -2.7405 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 -3.2546 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7397 -4.1392 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 1.5158 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3432 1.4431 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0399 1.7463 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1313 -0.8616 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 0.5514 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1106 0.3507 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 -1.3484 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 -0.5814 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 -1.9026 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2012 0.5248 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5145 1.7385 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0833 2.4935 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 2.6359 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 2.3359 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 1.6298 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -3.2050 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 0.9718 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1041 -0.6413 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2094 -0.3313 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -2.4027 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 -2.9619 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0310 -3.5445 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 0.1547 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 1.9985 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 -1.0668 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5433 1.2150 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0120 0.2967 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 0.1750 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 3.6186 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 2.3828 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6383 1.4452 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9728 2.7588 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 3.4278 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6905 2.2549 2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 -1.0741 2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9369 -0.1930 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 3.1561 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 1.8621 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0888 3.4776 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2200 -2.4244 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9476 4.3367 -3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 4.7190 -2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7708 3.0417 -3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 63 1 0 0 0 0
2 19 1 0 0 0 0
2 72 1 0 0 0 0
3 31 1 0 0 0 0
3 34 1 0 0 0 0
4 24 1 0 0 0 0
4 75 1 0 0 0 0
5 27 2 0 0 0 0
6 29 1 0 0 0 0
6 78 1 0 0 0 0
7 37 1 0 0 0 0
7 87 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
8 86 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 27 1 0 0 0 0
23 56 1 0 0 0 0
24 31 1 0 0 0 0
24 57 1 0 0 0 0
25 29 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 35 1 0 0 0 0
32 71 1 0 0 0 0
33 34 1 0 0 0 0
33 36 1 0 0 0 0
33 73 1 0 0 0 0
34 37 1 0 0 0 0
34 74 1 0 0 0 0
35 38 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,9R,10R,13R,14S,17S)-17-[(1R,2S)-1,2-dihydroxy-1-[(2S,3R,4R,5R)-5-(hydroxymethyl)-4-methyl-3-[2-(methylamino)ethyl]oxolan-2-yl]propan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C31H51NO7/c1-17-19(9-13-32-5)26(39-24(17)16-33)27(36)30(4,37)25-8-12-31(38)21-15-23(35)22-14-18(34)6-10-28(22,2)20(21)7-11-29(25,31)3/h15,17-20,22,24-27,32-34,36-38H,6-14,16H2,1-5H3/t17-,18+,19-,20+,22+,24+,25+,26+,27-,28-,29-,30+,31-/m1/s1
4.3 InChlKey
ZRAIVVDDGKAWDH-LHNGIEOTSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H]([C@H](O[C@H]1CO)[C@H]([C@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)O)O)O)CCNC
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
