3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
4.6330 -2.9007 0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0475 0.8369 0.3737 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 0.3944 2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 -1.2489 0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 0.3705 -0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2417 -0.9006 0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6610 -0.9747 -0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3162 0.4547 -0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8876 0.4261 -0.5944 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8880 0.0264 0.5910 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1949 1.5773 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 1.3684 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -2.0435 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5214 -0.5135 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1095 -1.4676 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4538 -2.0054 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 1.8388 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 0.5762 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 -1.9038 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0847 0.8983 0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0551 -0.5241 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 -0.0678 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0436 1.8413 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6361 0.8820 0.5540 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8083 2.3603 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3321 0.4247 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 -0.0335 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0944 0.8961 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3827 0.1313 -1.1045 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9747 -1.3150 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5096 0.5952 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3596 -0.9059 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 -1.3544 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9742 0.9159 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7345 0.0830 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 1.8186 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 2.4715 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 2.3651 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 0.9424 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -2.9348 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 -2.3321 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 -0.1840 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5527 -1.9917 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7811 -1.6078 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 -3.0187 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 -1.8864 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 2.2568 0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1237 2.5231 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -0.2046 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2578 1.5346 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 0.5674 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2891 0.8353 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4321 -1.0002 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 -1.1508 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 -1.0411 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8120 0.6388 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2732 -0.1715 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4049 1.5944 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4163 2.8550 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 1.2679 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 2.4768 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1167 2.8297 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 2.9407 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4087 0.2279 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 1.8935 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 0.9529 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7192 0.2472 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8108 -1.9161 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 -1.7982 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2389 0.4967 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4151 0.0040 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7535 1.6459 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 24 1 0 0 0 0
2 64 1 0 0 0 0
3 26 2 0 0 0 0
4 27 2 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 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-1-[(3S)-3-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1-oxopropan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H41NO3/c1-15-11-23(28-14-15)25(31)16(2)19-5-6-20-18-13-24(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h15-22,29H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21+,22+,26+,27+/m0/s1
4.3 InChlKey
GUZJOYUPXPLIPY-XJSMYWJESA-N
4.4 Canonical SMILES
C[C@H]1CC(=NC1)C(=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)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
