3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 97 0 1 0 0 0 0 0999 V2000
-7.3899 0.2377 -1.9802 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 1.7129 0.2598 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 -0.8412 -0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 1.4256 -0.2503 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0470 1.4910 1.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5027 1.6136 1.0065 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0475 2.6302 -0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7148 0.1683 -0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8043 1.3325 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5312 2.7055 -0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4533 0.2087 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 2.4561 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9421 -0.7522 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9172 2.0299 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 -0.5199 -1.4302 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6945 2.6714 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 2.6307 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1377 1.5311 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 2.3588 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 4.0577 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 2.7221 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6779 1.5178 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 -1.9759 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 1.5706 0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2233 0.2754 -2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8367 -2.0902 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -3.5303 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5664 -3.7234 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5146 0.0421 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0049 -0.1907 -0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9632 -5.1928 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7502 -2.9188 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3878 -1.6502 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8920 -1.9375 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2576 -3.3870 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7649 -3.6168 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1320 -5.0629 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 2.3492 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0952 0.6277 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 3.6129 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6304 0.4513 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 0.3738 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 1.3719 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -0.2355 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2765 0.4415 2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 3.4029 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 2.2912 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5433 -1.5415 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0884 -1.2177 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 2.9004 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 1.2145 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2621 -0.5972 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 2.6853 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 3.5915 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1270 2.7419 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 0.5724 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8018 1.5612 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 2.3032 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 4.8996 -0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9300 4.2178 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 4.1268 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 2.6583 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 3.6992 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 0.6128 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 2.3639 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7736 -2.5914 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7939 -2.4164 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0440 0.6375 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 0.6161 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7087 -0.3234 -2.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8147 1.1520 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6353 -1.4982 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6677 -1.6727 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5689 -3.9352 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5205 -4.1402 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3202 -3.3408 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5769 0.4684 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1323 -5.7783 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8155 -5.3035 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2395 -5.6254 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5639 -1.8420 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6527 -3.1131 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9677 -3.1814 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8528 -2.3133 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 -1.9271 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4261 -1.2687 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2517 -1.7077 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9244 -3.6298 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7269 -4.0599 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2970 -2.9610 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1043 -3.3587 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6417 -5.7424 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2136 -5.2047 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8338 -5.3456 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 39 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 40 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 41 1 0 0 0 0
9 12 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 19 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 24 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 24 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
23 26 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 27 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
27 28 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
28 76 1 0 0 0 0
29 30 1 0 0 0 0
30 33 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 34 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
34 35 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
35 36 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
36 37 1 0 0 0 0
36 90 1 0 0 0 0
36 91 1 0 0 0 0
37 92 1 0 0 0 0
37 93 1 0 0 0 0
37 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
S-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-chloroheptanethioate
4.2 InChl
InChI=1S/C34H57ClOS/c1-7-8-9-13-31(35)32(36)37-26-18-20-33(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)34(29,6)21-19-30(27)33/h14,23-24,26-31H,7-13,15-22H2,1-6H3/t24-,26-,27+,28-,29+,30+,31-,33-,34+/m0/s1
4.3 InChlKey
OUFIJZVLVZAQTQ-OGNRXLGRSA-N
4.4 Canonical SMILES
CCCCC[C@@H](C(=O)S[C@H]1CC[C@@]2([C@@H]3CC[C@]4([C@@H]([C@H]3CC=C2C1)CC[C@H]4[C@@H](C)CCCC(C)C)C)C)Cl
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
