3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 82 0 0 0 0 0 0 0999 V2000
0.0056 2.9801 1.2277 P 0 0 0 0 0 0 0 0 0 0 0 0
4.6068 -0.7718 0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -0.6782 0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 -2.1332 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 -0.3851 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 -1.8546 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9103 -0.4533 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7688 -2.6431 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6775 -1.5381 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8136 -2.4082 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6838 -1.5226 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5348 0.1028 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 0.1648 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3989 1.8437 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4036 1.8663 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3443 -2.9436 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4956 0.8886 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4268 -2.4636 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4446 0.6078 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9215 -4.0338 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0763 -1.4132 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9985 -3.6332 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0620 -1.5331 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 0.1948 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 0.7342 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 0.8811 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 0.4465 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 1.0653 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 1.5849 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4260 1.7516 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 1.2971 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 -4.3177 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8829 0.9867 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 -3.6765 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8120 0.5744 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 -4.8570 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6636 -0.1460 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9012 -4.2545 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6107 -0.4792 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0366 4.1403 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 4.7121 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2470 4.4566 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1264 5.5998 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2709 5.3444 -1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0842 5.9160 -2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 -2.5428 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 1.7828 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4315 -2.0348 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 1.4427 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9043 -4.4695 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6986 -2.2872 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9797 -4.0966 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6980 -2.3478 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -0.3869 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1261 0.5403 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2775 0.8149 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 0.0029 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 1.1252 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 2.0063 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 2.3472 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 1.5006 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -4.9746 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3583 1.9622 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -4.1767 -2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 1.3849 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9041 -5.9287 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7407 -0.0462 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0401 -5.1986 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6721 -0.4841 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1070 4.5043 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 4.0490 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 6.0491 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 5.5946 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 6.6090 -3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 16 2 0 0 0 0
5 9 1 0 0 0 0
5 17 2 0 0 0 0
6 10 1 0 0 0 0
6 18 2 0 0 0 0
7 11 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 22 2 0 0 0 0
11 23 2 0 0 0 0
12 24 2 0 0 0 0
12 26 1 0 0 0 0
13 25 2 0 0 0 0
13 27 1 0 0 0 0
14 28 2 0 0 0 0
14 30 1 0 0 0 0
15 29 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 46 1 0 0 0 0
17 33 1 0 0 0 0
17 47 1 0 0 0 0
18 34 1 0 0 0 0
18 48 1 0 0 0 0
19 35 1 0 0 0 0
19 49 1 0 0 0 0
20 36 1 0 0 0 0
20 50 1 0 0 0 0
21 37 1 0 0 0 0
21 51 1 0 0 0 0
22 38 1 0 0 0 0
22 52 1 0 0 0 0
23 39 1 0 0 0 0
23 53 1 0 0 0 0
24 28 1 0 0 0 0
24 54 1 0 0 0 0
25 29 1 0 0 0 0
25 55 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
27 31 2 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 36 2 0 0 0 0
32 62 1 0 0 0 0
33 37 2 0 0 0 0
33 63 1 0 0 0 0
34 38 2 0 0 0 0
34 64 1 0 0 0 0
35 39 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 70 1 0 0 0 0
42 44 2 0 0 0 0
42 71 1 0 0 0 0
43 45 2 0 0 0 0
43 72 1 0 0 0 0
44 45 1 0 0 0 0
44 73 1 0 0 0 0
45 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(4-carbazol-9-ylphenyl)-phenylphosphane
4.2 InChl
InChI=1S/C42H29N2P/c1-2-12-32(13-3-1)45(33-26-22-30(23-27-33)43-39-18-8-4-14-35(39)36-15-5-9-19-40(36)43)34-28-24-31(25-29-34)44-41-20-10-6-16-37(41)38-17-7-11-21-42(38)44/h1-29H
4.3 InChlKey
BRTJBNHSYGCSQI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)P(C2=CC=C(C=C2)N3C4=CC=CC=C4C5=CC=CC=C53)C6=CC=C(C=C6)N7C8=CC=CC=C8C9=CC=CC=C97
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
