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
6.1237 2.7952 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 -2.1034 -0.6926 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4154 -1.4119 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0494 -0.9502 0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6267 -0.6373 -0.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9507 0.2120 -0.6348 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3326 -2.4620 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6040 -1.1485 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 0.0558 0.7918 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5360 -0.1238 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9723 -2.2944 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0396 -1.8536 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2995 -2.8202 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5073 -1.3915 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 1.7329 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -3.4501 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 -1.3683 -0.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9558 0.7093 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8850 -0.3319 -1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 2.5267 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8275 2.2114 0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0831 -0.0837 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7680 -1.8918 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 1.0921 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 2.3589 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 3.5164 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0796 3.1335 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6485 3.9788 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 -0.4625 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0068 -0.0046 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9370 -1.5999 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 -3.3464 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -0.5796 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 -1.7436 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 0.6345 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 0.1344 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 0.7986 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1285 -1.7320 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -3.1352 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 -2.8939 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7778 -1.8493 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 -3.9113 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1378 -2.4426 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0128 -1.4910 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 -2.0599 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 2.1163 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3529 1.9343 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 -4.1581 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5374 -3.9368 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9494 -3.3388 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3995 -1.1367 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3693 0.5820 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6839 0.2349 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -0.2231 -2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 0.1834 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1063 -1.3953 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 2.3597 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8386 3.6008 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 2.6920 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 -0.2600 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 0.3487 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 -1.9096 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9255 -2.9016 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 -1.2577 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 1.2965 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0432 0.7777 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6010 2.3605 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6544 2.6864 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 2.1193 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 4.3505 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0935 2.7056 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7210 4.0218 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5341 2.4143 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6309 4.2041 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2409 4.8943 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0788 3.2343 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 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 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
18 21 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
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 21 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 25 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 26 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1
4.3 InChlKey
QYIXCDOBOSTCEI-MDGSPKLXSA-N
4.4 Canonical SMILES
C[C@@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)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
