3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
10.2849 0.7080 -0.4781 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.9150 0.1316 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2795 -2.1393 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5940 0.3012 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6535 -0.8501 0.2575 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1686 -0.6559 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2184 0.8450 -0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9290 -0.2756 0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1382 1.6053 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7770 1.0309 -0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3842 -2.1144 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6241 1.6567 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8724 -1.7757 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 -1.3506 -1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2097 0.4039 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6959 0.5203 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -0.0598 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 0.9482 1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8376 -1.0775 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1019 2.4257 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 -0.0099 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 0.9754 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4376 -0.3057 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -0.0755 0.5601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1678 1.8946 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7553 0.0193 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9808 -0.6313 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3305 -0.4002 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6768 -0.9911 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6315 1.1005 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4830 -1.1321 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1103 -0.5963 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9068 -1.2393 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6026 0.2503 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8184 0.8634 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -0.8830 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 -1.1119 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0631 1.2194 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -0.2224 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 1.7564 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3656 2.4750 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -2.3493 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -2.9851 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4666 1.2624 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 2.7058 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2908 -2.3924 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4300 -1.9992 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -1.0336 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2294 -2.4337 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3002 0.3162 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 0.7410 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 1.3613 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -0.3573 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 1.7780 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 0.0263 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -1.8157 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 2.5027 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 2.6482 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6252 3.2273 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4259 -0.8382 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 0.8968 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 0.8114 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.9728 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3232 -1.3937 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 -0.0395 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -1.0578 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 2.0548 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1424 2.3621 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 2.4556 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8945 1.1037 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 -0.3080 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0518 -0.2812 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8057 -1.7137 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2569 -0.7767 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9193 1.6299 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6273 1.2779 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6043 1.5532 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6169 -0.7819 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4236 -0.9749 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2910 -2.2096 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9072 -0.8183 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0154 -2.3119 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3894 -1.1161 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5383 1.8917 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 0.3046 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4088 0.8869 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 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 36 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 37 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 38 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
9 40 1 0 0 0 0
9 41 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 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 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 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 26 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 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 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 74 1 0 0 0 0
29 32 1 0 0 0 0
30 75 1 0 0 0 0
30 76 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 33 1 0 0 0 0
32 34 2 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 35 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-chloro-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C32H51ClO2/c1-20(2)9-8-10-21(3)27-13-14-28-26-12-11-24-19-25(35-30(34)22(4)23(5)33)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,20-21,25-29H,8-10,12-19H2,1-7H3/b23-22+/t21-,25+,26-,27-,28+,29-,31+,32-/m1/s1
4.3 InChlKey
YFFTTWXZRLUZRK-FHWACQBSSA-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=C4[C@@]3(CC[C@@H](C4)OC(=O)/C(=C(\C)/Cl)/C)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
