3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
1.9038 -1.6548 0.0457 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 -0.2479 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8083 1.7660 2.1595 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7905 2.6818 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5124 1.5648 2.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 0.3714 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7419 -2.6802 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -2.3167 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5686 1.3444 0.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1954 0.8356 -1.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7230 0.9638 -0.9069 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2505 0.1499 0.3416 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0274 1.1092 -0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5088 1.5329 -2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1142 0.5017 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 1.6006 -1.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4228 0.5042 1.6276 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8354 0.3022 0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4418 0.5678 -2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 2.8583 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 0.6641 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4669 -0.0821 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 1.8202 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9072 0.8277 -2.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3143 1.7408 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 -0.5569 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3959 -1.0417 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 1.4175 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3053 -1.5112 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 -0.4761 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 -1.8129 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 -1.9246 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -3.0103 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 -4.1422 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 -3.6674 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0302 -0.2324 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9540 2.0223 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 2.5437 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 0.9836 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -0.5362 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8768 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 2.6576 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -0.2272 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 1.2291 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1596 -0.4473 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 3.5023 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 3.1399 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 3.1453 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2594 1.7166 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4148 0.2824 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 -0.2486 -2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 1.1628 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9646 1.0202 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 2.5022 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 2.0116 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 1.8439 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -0.3665 2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 1.9020 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8180 -1.2953 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 2.0803 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 0.3827 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6556 -2.0803 2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 1.4138 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 -2.9963 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -5.1747 0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3465 -4.1361 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 58 1 0 0 0 0
4 23 2 0 0 0 0
5 28 1 0 0 0 0
5 63 1 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 24 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C27H31ClO7/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,28)21(31)13-25(19,3)27(15,22(32)14-29)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,29,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
4.3 InChlKey
YPMHCASPTUZHRG-ZULDAHANSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)OC(=O)C5=CC=CO5)C)O)Cl)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)OC(=O)C5=CC=CO5)C)O)Cl)C
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
